(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C30H45N9O11S — CID 164890157

About (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 164890157) has the molecular formula C30H45N9O11S and a molecular weight of 739.81 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 164890157
• Molecular Formula: C30H45N9O11S
• Molecular Weight: 739.81 g/mol
• Exact Mass: 739.30
• IUPAC Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C30H45N9O11S/c31-17(8-10-23(41)42)25(45)37-19(9-11-24(43)44)28(48)38-20(13-16-5-2-1-3-6-16)26(46)35-14-22(40)36-18(7-4-12-34-30(32)33)27(47)39-21(15-51)29(49)50/h1-3,5-6,17-21,51H,4,7-15,31H2,(H,35,46)(H,36,40)(H,37,45)(H,38,48)(H,39,47)(H,41,42)(H,43,44)(H,49,50)(H4,32,33,34)/t17-,18-,19-,20-,21-/m0/s1
• InChIKey: XPRLWCXHFFOOIP-SXYSDOLCSA-N
• XLogP: -3.59
• TPSA: 347.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.81
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 164890157) is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XPRLWCXHFFOOIP-SXYSDOLCSA-N. The full InChI is InChI=1S/C30H45N9O11S/c31-17(8-10-23(41)42)25(45)37-19(9-11-24(43)44)28(48)38-20(13-16-5-2-1-3-6-16)26(46)35-14-22(40)36-18(7-4-12-34-30(32)33)27(47)39-21(15-51)29(49)50/h1-3,5-6,17-21,51H,4,7-15,31H2,(H,35,46)(H,36,40)(H,37,45)(H,38,48)(H,39,47)(H,41,42)(H,43,44)(H,49,50)(H4,32,33,34)/t17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 739.81 g/mol, XLogP of -3.59, 24 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164890157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).