(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

C42H76N18O11 — CID 121246029

About (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 121246029) has the molecular formula C42H76N18O11 and a molecular weight of 1009.18 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 121246029
• Molecular Formula: C42H76N18O11
• Molecular Weight: 1009.18 g/mol
• Exact Mass: 1008.59
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: C[C@H](NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O
• InChI: InChI=1S/C42H76N18O11/c1-23(54-39(68)33(31(61)19-46)59-36(65)26(47)10-4-6-14-43)34(63)52-21-32(62)55-28(12-8-16-45)40(69)60(3)24(2)35(64)58-30(18-25-20-50-22-53-25)38(67)56-27(11-5-7-15-44)37(66)57-29(41(70)71)13-9-17-51-42(48)49/h13,20,22-24,26-28,30-31,33,61H,4-12,14-19,21,43-47H2,1-3H3,(H,50,53)(H,52,63)(H,54,68)(H,55,62)(H,56,67)(H,57,66)(H,58,64)(H,59,65)(H,70,71)(H4,48,49,51)/b29-13-/t23-,24-,26?,27-,28+,30-,31-,33-/m0/s1
• InChIKey: ABQKHJCGDSOBOZ-PXIDMONPSA-N
• XLogP: -7.25
• TPSA: 504.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.18
LogP ≤ 5	-7.25
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 121246029) is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

What is the SMILES notation for (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The canonical SMILES for (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is C[C@H](NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O.

What is the InChIKey of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The InChIKey is ABQKHJCGDSOBOZ-PXIDMONPSA-N. The full InChI is InChI=1S/C42H76N18O11/c1-23(54-39(68)33(31(61)19-46)59-36(65)26(47)10-4-6-14-43)34(63)52-21-32(62)55-28(12-8-16-45)40(69)60(3)24(2)35(64)58-30(18-25-20-50-22-53-25)38(67)56-27(11-5-7-15-44)37(66)57-29(41(70)71)13-9-17-51-42(48)49/h13,20,22-24,26-28,30-31,33,61H,4-12,14-19,21,43-47H2,1-3H3,(H,50,53)(H,52,63)(H,54,68)(H,55,62)(H,56,67)(H,57,66)(H,58,64)(H,59,65)(H,70,71)(H4,48,49,51)/b29-13-/t23-,24-,26?,27-,28+,30-,31-,33-/m0/s1.

What are the key properties of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1009.18 g/mol, XLogP of -7.25, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-methylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 121246029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).