(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid

C45H72N14O10 — CID 170254947

About (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid

(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid (PubChem CID 170254947) has the molecular formula C45H72N14O10 and a molecular weight of 969.16 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid
• PubChem CID: 170254947
• Molecular Formula: C45H72N14O10
• Molecular Weight: 969.16 g/mol
• Exact Mass: 968.56
• IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid
• SMILES: CC(C)(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCCN
• InChI: InChI=1S/C45H72N14O10/c1-45(2,3)38(64)31(24-37(62)63)57-39(65)29(15-9-11-19-47)55-43(69)34(23-35(48)60)59-41(67)32(21-27-13-6-4-7-14-27)58-40(66)30(16-12-20-52-44(49)50)56-42(68)33(22-28-25-51-26-53-28)54-36(61)17-8-5-10-18-46/h4,6-7,13-14,25-26,29-34H,5,8-12,15-24,46-47H2,1-3H3,(H2,48,60)(H,51,53)(H,54,61)(H,55,69)(H,56,68)(H,57,65)(H,58,66)(H,59,67)(H,62,63)(H4,49,50,52)/t29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: QSZUYJRVVVZBCO-CVUOCSEZSA-N
• XLogP: -2.23
• TPSA: 417.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.16
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

The IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid (CID 170254947) is (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid is CC(C)(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCCN.

What is the InChIKey of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

The InChIKey is QSZUYJRVVVZBCO-CVUOCSEZSA-N. The full InChI is InChI=1S/C45H72N14O10/c1-45(2,3)38(64)31(24-37(62)63)57-39(65)29(15-9-11-19-47)55-43(69)34(23-35(48)60)59-41(67)32(21-27-13-6-4-7-14-27)58-40(66)30(16-12-20-52-44(49)50)56-42(68)33(22-28-25-51-26-53-28)54-36(61)17-8-5-10-18-46/h4,6-7,13-14,25-26,29-34H,5,8-12,15-24,46-47H2,1-3H3,(H2,48,60)(H,51,53)(H,54,61)(H,55,69)(H,56,68)(H,57,65)(H,58,66)(H,59,67)(H,62,63)(H4,49,50,52)/t29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid?

(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid has a molecular weight of 969.16 g/mol, XLogP of -2.23, 33 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5,5-dimethyl-4-oxohexanoic acid is sourced from PubChem (CID 170254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).