(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

C47H82N18O11 — CID 121246168

About (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 121246168) has the molecular formula C47H82N18O11 and a molecular weight of 1075.29 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 121246168
• Molecular Formula: C47H82N18O11
• Molecular Weight: 1075.29 g/mol
• Exact Mass: 1074.64
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1C2CCCCC2C[C@H]1C(=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/C47H82N18O11/c1-26(59-44(73)38(36(66)22-51)64-40(69)29(52)11-4-6-16-48)39(68)57-24-37(67)60-31(13-8-18-50)45(74)65-34-15-3-2-10-27(34)20-35(65)43(72)63-33(21-28-23-55-25-58-28)42(71)61-30(12-5-7-17-49)41(70)62-32(46(75)76)14-9-19-56-47(53)54/h14,23,25-27,29-31,33-36,38,66H,2-13,15-22,24,48-52H2,1H3,(H,55,58)(H,57,68)(H,59,73)(H,60,67)(H,61,71)(H,62,70)(H,63,72)(H,64,69)(H,75,76)(H4,53,54,56)/b32-14-/t26-,27?,29-,30-,31+,33-,34?,35-,36-,38-/m0/s1
• InChIKey: AAHGNVBWNBRCLZ-LMMIKZIQSA-N
• XLogP: -5.94
• TPSA: 504.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.29
LogP ≤ 5	-5.94
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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 121246168) is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1C2CCCCC2C[C@H]1C(=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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The InChIKey is AAHGNVBWNBRCLZ-LMMIKZIQSA-N. The full InChI is InChI=1S/C47H82N18O11/c1-26(59-44(73)38(36(66)22-51)64-40(69)29(52)11-4-6-16-48)39(68)57-24-37(67)60-31(13-8-18-50)45(74)65-34-15-3-2-10-27(34)20-35(65)43(72)63-33(21-28-23-55-25-58-28)42(71)61-30(12-5-7-17-49)41(70)62-32(46(75)76)14-9-19-56-47(53)54/h14,23,25-27,29-31,33-36,38,66H,2-13,15-22,24,48-52H2,1H3,(H,55,58)(H,57,68)(H,59,73)(H,60,67)(H,61,71)(H,62,70)(H,63,72)(H,64,69)(H,75,76)(H4,53,54,56)/b32-14-/t26-,27?,29-,30-,31+,33-,34?,35-,36-,38-/m0/s1.

What are the key properties of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1075.29 g/mol, XLogP of -5.94, 34 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)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 121246168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).