(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C43H70N12O8 — CID 23726913

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 23726913) has the molecular formula C43H70N12O8 and a molecular weight of 883.11 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 23726913
• Molecular Formula: C43H70N12O8
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.54
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1CC/C=C\C[C@H]2CCN(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H]2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C43H70N12O8/c1-5-26(4)34(38(59)52-32(41(62)63)23-25(2)3)53-37(58)33(24-27-14-16-29(56)17-15-27)54-21-8-6-7-11-28-18-22-55(35(28)40(54)61)39(60)31(13-10-20-50-43(47)48)51-36(57)30(44)12-9-19-49-42(45)46/h6-7,14-17,25-26,28,30-35,56H,5,8-13,18-24,44H2,1-4H3,(H,51,57)(H,52,59)(H,53,58)(H,62,63)(H4,45,46,49)(H4,47,48,50)/b7-6-/t26-,28-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: RQJXZHLTFMNNFG-NRMKONAWSA-N
• XLogP: -0.24
• TPSA: 340.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 23726913) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1CC/C=C\C[C@H]2CCN(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H]2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RQJXZHLTFMNNFG-NRMKONAWSA-N. The full InChI is InChI=1S/C43H70N12O8/c1-5-26(4)34(38(59)52-32(41(62)63)23-25(2)3)53-37(58)33(24-27-14-16-29(56)17-15-27)54-21-8-6-7-11-28-18-22-55(35(28)40(54)61)39(60)31(13-10-20-50-43(47)48)51-36(57)30(44)12-9-19-49-42(45)46/h6-7,14-17,25-26,28,30-35,56H,5,8-13,18-24,44H2,1-4H3,(H,51,57)(H,52,59)(H,53,58)(H,62,63)(H4,45,46,49)(H4,47,48,50)/b7-6-/t26-,28-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 883.11 g/mol, XLogP of -0.24, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[(3aS,5Z,10aS)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonin-9-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23726913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).