[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate

C132H233N25O25 — CID 161209425

IUPAC[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)N1CCCC1)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC(C)(C)C)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC(C)C)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC1CCCC1)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC1CCCCC1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C28H49N5O5.C27H47N5O5.C26H45N5O5.C26H47N5O5.C25H45N5O5/c1-8-18(4)24(34)31-23(28(5,6)7)25(35)32-15-14-20-22(32)21(16-33(20)26(36)29-17(2)3)38-27(37)30-19-12-10-9-11-13-19;1-8-17(4)23(33)30-22(27(5,6)7)24(34)31-14-13-19-21(31)20(15-32(19)25(35)28-16(2)3)37-26(36)29-18-11-9-10-12-18;1-8-17(4)22(32)28-21(26(5,6)7)23(33)30-14-11-18-20(30)19(15-31(18)24(34)27-16(2)3)36-25(35)29-12-9-10-13-29;1-11-16(4)21(32)28-20(25(5,6)7)22(33)30-13-12-17-19(30)18(36-24(35)29-26(8,9)10)14-31(17)23(34)27-15(2)3;1-10-16(6)21(31)28-20(25(7,8)9)22(32)29-12-11-17-19(29)18(35-24(34)27-15(4)5)13-30(17)23(33)26-14(2)3/h17-23H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,34);16-22H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,33);16-21H,8-15H2,1-7H3,(H,27,34)(H,28,32);15-20H,11-14H2,1-10H3,(H,27,34)(H,28,32)(H,29,35);14-20H,10-13H2,1-9H3,(H,26,33)(H,27,34)(H,28,31)/t18-,20-,21+,22+,23-;17-,19-,20+,21+,22-;17-,18-,19+,20+,21-;2*16-,17-,18+,19+,20-/m11111/s1
InChIKeyUWAPBCHYKMHBOQ-TULNUDMDSA-N
MW2570.47 g/mol
LogP14.29
Rot. Bonds33

About [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate

[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate (PubChem CID 161209425) has the molecular formula C132H233N25O25 and a molecular weight of 2570.47 g/mol. Its IUPAC name is [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate
PubChem CID161209425
Molecular FormulaC132H233N25O25
Molecular Weight2570.47 g/mol
Exact Mass2568.77
IUPAC Name[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)N1CCCC1)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC(C)(C)C)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC(C)C)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC1CCCC1)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC1CCCCC1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C28H49N5O5.C27H47N5O5.C26H45N5O5.C26H47N5O5.C25H45N5O5/c1-8-18(4)24(34)31-23(28(5,6)7)25(35)32-15-14-20-22(32)21(16-33(20)26(36)29-17(2)3)38-27(37)30-19-12-10-9-11-13-19;1-8-17(4)23(33)30-22(27(5,6)7)24(34)31-14-13-19-21(31)20(15-32(19)25(35)28-16(2)3)37-26(36)29-18-11-9-10-12-18;1-8-17(4)22(32)28-21(26(5,6)7)23(33)30-14-11-18-20(30)19(15-31(18)24(34)27-16(2)3)36-25(35)29-12-9-10-13-29;1-11-16(4)21(32)28-20(25(5,6)7)22(33)30-13-12-17-19(30)18(36-24(35)29-26(8,9)10)14-31(17)23(34)27-15(2)3;1-10-16(6)21(31)28-20(25(7,8)9)22(32)29-12-11-17-19(29)18(35-24(34)27-15(4)5)13-30(17)23(33)26-14(2)3/h17-23H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,34);16-22H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,33);16-21H,8-15H2,1-7H3,(H,27,34)(H,28,32);15-20H,11-14H2,1-10H3,(H,27,34)(H,28,32)(H,29,35);14-20H,10-13H2,1-9H3,(H,26,33)(H,27,34)(H,28,31)/t18-,20-,21+,22+,23-;17-,19-,20+,21+,22-;17-,18-,19+,20+,21-;2*16-,17-,18+,19+,20-/m11111/s1
InChIKeyUWAPBCHYKMHBOQ-TULNUDMDSA-N
XLogP14.29
TPSA591.61 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002570.47
LogP ≤ 514.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-6-hydroxy-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] morpholine-4-carboxylate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] piperidine-1-carboxylate
CID 159883420

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate (CID 161209425) is [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)N1CCCC1)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC(C)(C)C)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC(C)C)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC1CCCC1)CN2C(=O)NC(C)C)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OC(=O)NC1CCCCC1)CN2C(=O)NC(C)C)C(C)(C)C.
What is the InChIKey of [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate?
The InChIKey is UWAPBCHYKMHBOQ-TULNUDMDSA-N. The full InChI is InChI=1S/C28H49N5O5.C27H47N5O5.C26H45N5O5.C26H47N5O5.C25H45N5O5/c1-8-18(4)24(34)31-23(28(5,6)7)25(35)32-15-14-20-22(32)21(16-33(20)26(36)29-17(2)3)38-27(37)30-19-12-10-9-11-13-19;1-8-17(4)23(33)30-22(27(5,6)7)24(34)31-14-13-19-21(31)20(15-32(19)25(35)28-16(2)3)37-26(36)29-18-11-9-10-12-18;1-8-17(4)22(32)28-21(26(5,6)7)23(33)30-14-11-18-20(30)19(15-31(18)24(34)27-16(2)3)36-25(35)29-12-9-10-13-29;1-11-16(4)21(32)28-20(25(5,6)7)22(33)30-13-12-17-19(30)18(36-24(35)29-26(8,9)10)14-31(17)23(34)27-15(2)3;1-10-16(6)21(31)28-20(25(7,8)9)22(32)29-12-11-17-19(29)18(35-24(34)27-15(4)5)13-30(17)23(33)26-14(2)3/h17-23H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,34);16-22H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,33);16-21H,8-15H2,1-7H3,(H,27,34)(H,28,32);15-20H,11-14H2,1-10H3,(H,27,34)(H,28,32)(H,29,35);14-20H,10-13H2,1-9H3,(H,26,33)(H,27,34)(H,28,31)/t18-,20-,21+,22+,23-;17-,19-,20+,21+,22-;17-,18-,19+,20+,21-;2*16-,17-,18+,19+,20-/m11111/s1.
What are the key properties of [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate?
[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 2570.47 g/mol, XLogP of 14.29, 33 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-tert-butylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclopentylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate;[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 161209425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).