(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C44H82N20O11 — CID 121246408

About (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 121246408) has the molecular formula C44H82N20O11 and a molecular weight of 1067.27 g/mol. Its IUPAC name is (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 121246408
• Molecular Formula: C44H82N20O11
• Molecular Weight: 1067.27 g/mol
• Exact Mass: 1066.65
• IUPAC Name: (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NCCCC[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C44H82N20O11/c45-13-3-1-8-25(50)37(69)62-35(32(66)20-49)42(74)63-34(31(65)19-48)41(73)56-22-33(67)58-28(10-5-15-47)43(75)64-17-7-12-30(64)40(72)61-29(18-24-21-54-23-57-24)39(71)60-27(9-2-4-14-46)38(70)59-26(36(51)68)11-6-16-55-44(52)53/h21,23,25-32,34-35,65-66H,1-20,22,45-50H2,(H2,51,68)(H,54,57)(H,56,73)(H,58,67)(H,59,70)(H,60,71)(H,61,72)(H,62,69)(H,63,74)(H4,52,53,55)/t25-,26+,27-,28+,29?,30-,31-,32-,34-,35-/m0/s1
• InChIKey: GEOBMARBCCKPKJ-XGLHGPOJSA-N
• XLogP: -9.53
• TPSA: 556.76 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.27
LogP ≤ 5	-9.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 121246408) is (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GEOBMARBCCKPKJ-XGLHGPOJSA-N. The full InChI is InChI=1S/C44H82N20O11/c45-13-3-1-8-25(50)37(69)62-35(32(66)20-49)42(74)63-34(31(65)19-48)41(73)56-22-33(67)58-28(10-5-15-47)43(75)64-17-7-12-30(64)40(72)61-29(18-24-21-54-23-57-24)39(71)60-27(9-2-4-14-46)38(70)59-26(36(51)68)11-6-16-55-44(52)53/h21,23,25-32,34-35,65-66H,1-20,22,45-50H2,(H2,51,68)(H,54,57)(H,56,73)(H,58,67)(H,59,70)(H,60,71)(H,61,72)(H,62,69)(H,63,74)(H4,52,53,55)/t25-,26+,27-,28+,29?,30-,31-,32-,34-,35-/m0/s1.

What are the key properties of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1067.27 g/mol, XLogP of -9.53, 37 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121246408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).