(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

C74H130N14O15 — CID 159883420

IUPAC(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](O)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)N1CCCCC1)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)N1CCOCC1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C27H47N5O5.C26H45N5O6.C21H38N4O4/c1-8-18(4)23(33)29-22(27(5,6)7)24(34)31-15-12-19-21(31)20(16-32(19)25(35)28-17(2)3)37-26(36)30-13-10-9-11-14-30;1-8-17(4)22(32)28-21(26(5,6)7)23(33)30-10-9-18-20(30)19(15-31(18)24(34)27-16(2)3)37-25(35)29-11-13-36-14-12-29;1-8-13(4)18(27)23-17(21(5,6)7)19(28)24-10-9-14-16(24)15(26)11-25(14)20(29)22-12(2)3/h17-22H,8-16H2,1-7H3,(H,28,35)(H,29,33);16-21H,8-15H2,1-7H3,(H,27,34)(H,28,32);12-17,26H,8-11H2,1-7H3,(H,22,29)(H,23,27)/t18-,19-,20+,21+,22-;17-,18-,19+,20+,21-;13-,14-,15+,16+,17-/m111/s1
InChIKeyNTVAWPJZXDQOOG-JYDIAYKFSA-N
MW1455.94 g/mol
LogP6.09
Rot. Bonds17

About (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

(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 (PubChem CID 159883420) has the molecular formula C74H130N14O15 and a molecular weight of 1455.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159883420
Molecular FormulaC74H130N14O15
Molecular Weight1455.94 g/mol
Exact Mass1454.98
IUPAC Name(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](O)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)N1CCCCC1)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)N1CCOCC1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C27H47N5O5.C26H45N5O6.C21H38N4O4/c1-8-18(4)23(33)29-22(27(5,6)7)24(34)31-15-12-19-21(31)20(16-32(19)25(35)28-17(2)3)37-26(36)30-13-10-9-11-14-30;1-8-17(4)22(32)28-21(26(5,6)7)23(33)30-10-9-18-20(30)19(15-31(18)24(34)27-16(2)3)37-25(35)29-11-13-36-14-12-29;1-8-13(4)18(27)23-17(21(5,6)7)19(28)24-10-9-14-16(24)15(26)11-25(14)20(29)22-12(2)3/h17-22H,8-16H2,1-7H3,(H,28,35)(H,29,33);16-21H,8-15H2,1-7H3,(H,27,34)(H,28,32);12-17,26H,8-11H2,1-7H3,(H,22,29)(H,23,27)/t18-,19-,20+,21+,22-;17-,18-,19+,20+,21-;13-,14-,15+,16+,17-/m111/s1
InChIKeyNTVAWPJZXDQOOG-JYDIAYKFSA-N
XLogP6.09
TPSA333.79 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.94
LogP ≤ 56.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](O)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)N1CCCCC1)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)N1CCOCC1)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]-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?
The InChIKey is NTVAWPJZXDQOOG-JYDIAYKFSA-N. The full InChI is InChI=1S/C27H47N5O5.C26H45N5O6.C21H38N4O4/c1-8-18(4)23(33)29-22(27(5,6)7)24(34)31-15-12-19-21(31)20(16-32(19)25(35)28-17(2)3)37-26(36)30-13-10-9-11-14-30;1-8-17(4)22(32)28-21(26(5,6)7)23(33)30-10-9-18-20(30)19(15-31(18)24(34)27-16(2)3)37-25(35)29-11-13-36-14-12-29;1-8-13(4)18(27)23-17(21(5,6)7)19(28)24-10-9-14-16(24)15(26)11-25(14)20(29)22-12(2)3/h17-22H,8-16H2,1-7H3,(H,28,35)(H,29,33);16-21H,8-15H2,1-7H3,(H,27,34)(H,28,32);12-17,26H,8-11H2,1-7H3,(H,22,29)(H,23,27)/t18-,19-,20+,21+,22-;17-,18-,19+,20+,21-;13-,14-,15+,16+,17-/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1455.94 g/mol, XLogP of 6.09, 17 rotatable bonds, 7 hydrogen bond donors, and 15 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]-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 is sourced from PubChem (CID 159883420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).