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

C45H78N18O12 — CID 162668584

About (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

(Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 162668584) has the molecular formula C45H78N18O12 and a molecular weight of 1063.23 g/mol. Its IUPAC name is (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 162668584
• Molecular Formula: C45H78N18O12
• Molecular Weight: 1063.23 g/mol
• Exact Mass: 1062.60
• IUPAC Name: (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: CC(=O)NCCC[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N1CCC[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/C45H78N18O12/c1-25(57-42(72)36(34(65)21-48)62-38(68)28(49)10-3-5-15-46)37(67)55-23-35(66)58-30(12-7-17-53-26(2)64)43(73)63-19-9-14-33(63)41(71)61-32(20-27-22-52-24-56-27)40(70)59-29(11-4-6-16-47)39(69)60-31(44(74)75)13-8-18-54-45(50)51/h13,22,24-25,28-30,32-34,36,65H,3-12,14-21,23,46-49H2,1-2H3,(H,52,56)(H,53,64)(H,55,67)(H,57,72)(H,58,66)(H,59,70)(H,60,69)(H,61,71)(H,62,68)(H,74,75)(H4,50,51,54)/b31-13-/t25-,28-,29-,30+,32-,33-,34-,36-/m0/s1
• InChIKey: FUYBWVAQYVYUCJ-RPMSWFMKSA-N
• XLogP: -6.93
• TPSA: 507.80 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.23
LogP ≤ 5	-6.93
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)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 162668584) is (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

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

The canonical SMILES for (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is CC(=O)NCCC[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N1CCC[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)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The InChIKey is FUYBWVAQYVYUCJ-RPMSWFMKSA-N. The full InChI is InChI=1S/C45H78N18O12/c1-25(57-42(72)36(34(65)21-48)62-38(68)28(49)10-3-5-15-46)37(67)55-23-35(66)58-30(12-7-17-53-26(2)64)43(73)63-19-9-14-33(63)41(71)61-32(20-27-22-52-24-56-27)40(70)59-29(11-4-6-16-47)39(69)60-31(44(74)75)13-8-18-54-45(50)51/h13,22,24-25,28-30,32-34,36,65H,3-12,14-21,23,46-49H2,1-2H3,(H,52,56)(H,53,64)(H,55,67)(H,57,72)(H,58,66)(H,59,70)(H,60,69)(H,61,71)(H,62,68)(H,74,75)(H4,50,51,54)/b31-13-/t25-,28-,29-,30+,32-,33-,34-,36-/m0/s1.

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

(Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1063.23 g/mol, XLogP of -6.93, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 162668584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).