benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C32H39N5O6 — CID 88586513

IUPACbenzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccccc1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C32H39N5O6/c1-5-18-42-22(3)27(35-29(38)21(2)33-4)31(40)36-17-16-26-28(36)25(30(39)34-24-14-10-7-11-15-24)19-37(26)32(41)43-20-23-12-8-6-9-13-23/h1,6-15,21-22,25-28,33H,16-20H2,2-4H3,(H,34,39)(H,35,38)/t21-,22+,25-,26+,27-,28+/m0/s1
InChIKeyPJXZZCZTHDSKMV-ZTDLBOGWSA-N
MW589.69 g/mol
LogP1.99
Rot. Bonds11

About benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 88586513) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID88586513
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Namebenzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccccc1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C32H39N5O6/c1-5-18-42-22(3)27(35-29(38)21(2)33-4)31(40)36-17-16-26-28(36)25(30(39)34-24-14-10-7-11-15-24)19-37(26)32(41)43-20-23-12-8-6-9-13-23/h1,6-15,21-22,25-28,33H,16-20H2,2-4H3,(H,34,39)(H,35,38)/t21-,22+,25-,26+,27-,28+/m0/s1
InChIKeyPJXZZCZTHDSKMV-ZTDLBOGWSA-N
XLogP1.99
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 89004250
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88934099
benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88934100
(3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 163442191
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 75985699
methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate
CID 67280917
benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 123378157
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
4-O-benzyl 6-O-methyl (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;methyl (3aR,6S,6aS)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carboxylate
CID 159905586

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 88586513) is benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccccc1)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is PJXZZCZTHDSKMV-ZTDLBOGWSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-5-18-42-22(3)27(35-29(38)21(2)33-4)31(40)36-17-16-26-28(36)25(30(39)34-24-14-10-7-11-15-24)19-37(26)32(41)43-20-23-12-8-6-9-13-23/h1,6-15,21-22,25-28,33H,16-20H2,2-4H3,(H,34,39)(H,35,38)/t21-,22+,25-,26+,27-,28+/m0/s1.
What are the key properties of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 88586513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).