(Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

C47H80N16O12 — CID 121246363

About (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

(Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 121246363) has the molecular formula C47H80N16O12 and a molecular weight of 1061.26 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 121246363
• Molecular Formula: C47H80N16O12
• Molecular Weight: 1061.26 g/mol
• Exact Mass: 1060.61
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: COc1ccc(CC(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)C(C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O)cc1
• InChI: InChI=1S/C47H80N16O12/c1-27(57-44(71)38(36(64)25-51)62-40(67)30(52)10-3-5-19-48)39(66)56-26-37(65)58-32(12-7-21-50)45(72)63-23-9-14-35(63)43(70)61-34(24-28-15-17-29(75-2)18-16-28)42(69)59-31(11-4-6-20-49)41(68)60-33(46(73)74)13-8-22-55-47(53)54/h13,15-18,27,30-32,34-36,38,64H,3-12,14,19-26,48-52H2,1-2H3,(H,56,66)(H,57,71)(H,58,65)(H,59,69)(H,60,68)(H,61,70)(H,62,67)(H,73,74)(H4,53,54,55)/b33-13-/t27?,30-,31-,32+,34?,35-,36-,38-/m0/s1
• InChIKey: OQFQFGIZFICNBC-BLLYRADLSA-N
• XLogP: -5.82
• TPSA: 485.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.26
LogP ≤ 5	-5.82
H-Bond Donors ≤ 5	16
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-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 121246363) is (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

What is the SMILES notation for (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The canonical SMILES for (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is COc1ccc(CC(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)C(C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O)cc1.

What is the InChIKey of (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The InChIKey is OQFQFGIZFICNBC-BLLYRADLSA-N. The full InChI is InChI=1S/C47H80N16O12/c1-27(57-44(71)38(36(64)25-51)62-40(67)30(52)10-3-5-19-48)39(66)56-26-37(65)58-32(12-7-21-50)45(72)63-23-9-14-35(63)43(70)61-34(24-28-15-17-29(75-2)18-16-28)42(69)59-31(11-4-6-20-49)41(68)60-33(46(73)74)13-8-22-55-47(53)54/h13,15-18,27,30-32,34-36,38,64H,3-12,14,19-26,48-52H2,1-2H3,(H,56,66)(H,57,71)(H,58,65)(H,59,69)(H,60,68)(H,61,70)(H,62,67)(H,73,74)(H4,53,54,55)/b33-13-/t27?,30-,31-,32+,34?,35-,36-,38-/m0/s1.

What are the key properties of (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

(Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1061.26 g/mol, XLogP of -5.82, 35 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 121246363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).