(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

C76H114N10O20S2 — CID 158444765

About (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid) (PubChem CID 158444765) has the molecular formula C76H114N10O20S2 and a molecular weight of 1551.93 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid).

Molecular Properties

• Compound Name: (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)
• PubChem CID: 158444765
• Molecular Formula: C76H114N10O20S2
• Molecular Weight: 1551.93 g/mol
• Exact Mass: 1550.77
• IUPAC Name: (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)
• SMILES: CCOC(=O)[C@H](CCCCN)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.C[C@H](N[C@@H](CCCCN)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.C[C@H](N[C@@H](CSc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.C[C@H](N[C@@H](CSc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/2C20H26N2O5S.C19H33N3O5.C17H29N3O5/c2*1-12(21-15(19(24)25)11-28-14-7-3-2-4-8-14)18(23)22-16-9-5-6-13(16)10-17(22)20(26)27;1-3-27-19(26)14(8-4-5-10-20)21-12(2)17(23)22-15-9-6-7-13(15)11-16(22)18(24)25;1-10(19-12(16(22)23)6-2-3-8-18)15(21)20-13-7-4-5-11(13)9-14(20)17(24)25/h2*2-4,7-8,12-13,15-17,21H,5-6,9-11H2,1H3,(H,24,25)(H,26,27);12-16,21H,3-11,20H2,1-2H3,(H,24,25);10-14,19H,2-9,18H2,1H3,(H,22,23)(H,24,25)/t2*12-,13-,15-,16-,17-;12-,13-,14-,15-,16-;10-,11-,12-,13-,14-/m0000/s1
• InChIKey: HDGHWVOPLPGIDK-GOZMJXKXSA-N
• XLogP: 5.41
• TPSA: 468.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.93
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)?

The IUPAC name of (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid) (CID 158444765) is (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid).

What is the SMILES notation for (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)?

The canonical SMILES for (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid) is CCOC(=O)[C@H](CCCCN)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.C[C@H](N[C@@H](CCCCN)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.C[C@H](N[C@@H](CSc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.C[C@H](N[C@@H](CSc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.

What is the InChIKey of (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)?

The InChIKey is HDGHWVOPLPGIDK-GOZMJXKXSA-N. The full InChI is InChI=1S/2C20H26N2O5S.C19H33N3O5.C17H29N3O5/c2*1-12(21-15(19(24)25)11-28-14-7-3-2-4-8-14)18(23)22-16-9-5-6-13(16)10-17(22)20(26)27;1-3-27-19(26)14(8-4-5-10-20)21-12(2)17(23)22-15-9-6-7-13(15)11-16(22)18(24)25;1-10(19-12(16(22)23)6-2-3-8-18)15(21)20-13-7-4-5-11(13)9-14(20)17(24)25/h2*2-4,7-8,12-13,15-17,21H,5-6,9-11H2,1H3,(H,24,25)(H,26,27);12-16,21H,3-11,20H2,1-2H3,(H,24,25);10-14,19H,2-9,18H2,1H3,(H,22,23)(H,24,25)/t2*12-,13-,15-,16-,17-;12-,13-,14-,15-,16-;10-,11-,12-,13-,14-/m0000/s1.

What are the key properties of (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)?

(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid) has a molecular weight of 1551.93 g/mol, XLogP of 5.41, 35 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;bis((2S,3aS,6aS)-1-[(2S)-2-[[(1R)-1-carboxy-2-phenylsulfanylethyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid) is sourced from PubChem (CID 158444765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).