(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C45H74N16O9 — CID 88573009

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88573009) has the molecular formula C45H74N16O9 and a molecular weight of 983.19 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88573009
• Molecular Formula: C45H74N16O9
• Molecular Weight: 983.19 g/mol
• Exact Mass: 982.58
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C45H74N16O9/c1-4-26(2)36(37(47)64)61-42(69)32(16-11-21-54-45(50)51)57-41(68)33(17-18-35(62)63)59-39(66)30(14-8-9-19-46)56-40(67)31(15-10-20-53-44(48)49)58-43(70)34(23-28-12-6-5-7-13-28)60-38(65)27(3)22-29-24-52-25-55-29/h5-7,12-13,24-27,30-34,36H,4,8-11,14-23,46H2,1-3H3,(H2,47,64)(H,52,55)(H,56,67)(H,57,68)(H,58,70)(H,59,66)(H,60,65)(H,61,69)(H,62,63)(H4,48,49,53)(H4,50,51,54)/t26-,27-,30-,31-,32-,33-,34-,36-/m0/s1
• InChIKey: HTQYOZFVPLNKLH-HSFMZGHISA-N
• XLogP: -2.63
• TPSA: 438.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.19
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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 (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 88573009) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HTQYOZFVPLNKLH-HSFMZGHISA-N. The full InChI is InChI=1S/C45H74N16O9/c1-4-26(2)36(37(47)64)61-42(69)32(16-11-21-54-45(50)51)57-41(68)33(17-18-35(62)63)59-39(66)30(14-8-9-19-46)56-40(67)31(15-10-20-53-44(48)49)58-43(70)34(23-28-12-6-5-7-13-28)60-38(65)27(3)22-29-24-52-25-55-29/h5-7,12-13,24-27,30-34,36H,4,8-11,14-23,46H2,1-3H3,(H2,47,64)(H,52,55)(H,56,67)(H,57,68)(H,58,70)(H,59,66)(H,60,65)(H,61,69)(H,62,63)(H4,48,49,53)(H4,50,51,54)/t26-,27-,30-,31-,32-,33-,34-,36-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 983.19 g/mol, XLogP of -2.63, 34 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88573009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).