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

C48H78N18O11 — CID 121246378

About (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 121246378) has the molecular formula C48H78N18O11 and a molecular weight of 1083.27 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 121246378
• Molecular Formula: C48H78N18O11
• Molecular Weight: 1083.27 g/mol
• Exact Mass: 1082.61
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: N#Cc1c#cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)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/C48H78N18O11/c49-18-3-1-8-30(55)40(69)65-39(37(67)26-54)45(74)62-32(17-21-52)41(70)59-27-38(68)60-33(10-5-20-51)46(75)66-23-7-12-36(66)44(73)64-35(24-28-13-15-29(25-53)16-14-28)43(72)61-31(9-2-4-19-50)42(71)63-34(47(76)77)11-6-22-58-48(56)57/h11,13,15,30-33,35-37,39,67H,1-10,12,17-24,26-27,49-52,54-55H2,(H,59,70)(H,60,68)(H,61,72)(H,62,74)(H,63,71)(H,64,73)(H,65,69)(H,76,77)(H4,56,57,58)/b34-11-/t30-,31-,32-,33+,35-,36-,37-,39+/m0/s1
• InChIKey: FOTKICCCSDHBAL-ZEXVNVHESA-N
• XLogP: -7.03
• TPSA: 525.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.27
LogP ≤ 5	-7.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 121246378) is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is N#Cc1c#cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)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-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The InChIKey is FOTKICCCSDHBAL-ZEXVNVHESA-N. The full InChI is InChI=1S/C48H78N18O11/c49-18-3-1-8-30(55)40(69)65-39(37(67)26-54)45(74)62-32(17-21-52)41(70)59-27-38(68)60-33(10-5-20-51)46(75)66-23-7-12-36(66)44(73)64-35(24-28-13-15-29(25-53)16-14-28)43(72)61-31(9-2-4-19-50)42(71)63-34(47(76)77)11-6-22-58-48(56)57/h11,13,15,30-33,35-37,39,67H,1-10,12,17-24,26-27,49-52,54-55H2,(H,59,70)(H,60,68)(H,61,72)(H,62,74)(H,63,71)(H,64,73)(H,65,69)(H,76,77)(H4,56,57,58)/b34-11-/t30-,31-,32-,33+,35-,36-,37-,39+/m0/s1.

What are the key properties of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1083.27 g/mol, XLogP of -7.03, 36 rotatable bonds, 17 hydrogen bond donors, and 18 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)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 121246378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).