(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C40H66N12O14S — CID 156576346

About (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 156576346) has the molecular formula C40H66N12O14S and a molecular weight of 971.10 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 156576346
• Molecular Formula: C40H66N12O14S
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.45
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O
• InChI: InChI=1S/C40H66N12O14S/c1-20(6-5-15-45-40(43)44)46-37(64)28(18-53)51-33(60)24(7-3-4-14-41)47-38(65)29(19-67)52-35(62)26(16-22-8-10-23(55)11-9-22)49-34(61)25(12-13-30(56)57)48-36(63)27(17-31(58)59)50-39(66)32(42)21(2)54/h8-11,20-21,24-29,32,53-55,67H,3-7,12-19,41-42H2,1-2H3,(H,46,64)(H,47,65)(H,48,63)(H,49,61)(H,50,66)(H,51,60)(H,52,62)(H,56,57)(H,58,59)(H4,43,44,45)/t20-,21-,24+,25+,26+,27+,28+,29+,32+/m1/s1
• InChIKey: DIMRTVVTUUBVGL-VBCVMJMZSA-N
• XLogP: -5.50
• TPSA: 455.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.10
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 156576346) is (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is C[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DIMRTVVTUUBVGL-VBCVMJMZSA-N. The full InChI is InChI=1S/C40H66N12O14S/c1-20(6-5-15-45-40(43)44)46-37(64)28(18-53)51-33(60)24(7-3-4-14-41)47-38(65)29(19-67)52-35(62)26(16-22-8-10-23(55)11-9-22)49-34(61)25(12-13-30(56)57)48-36(63)27(17-31(58)59)50-39(66)32(42)21(2)54/h8-11,20-21,24-29,32,53-55,67H,3-7,12-19,41-42H2,1-2H3,(H,46,64)(H,47,65)(H,48,63)(H,49,61)(H,50,66)(H,51,60)(H,52,62)(H,56,57)(H,58,59)(H4,43,44,45)/t20-,21-,24+,25+,26+,27+,28+,29+,32+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 971.10 g/mol, XLogP of -5.50, 32 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 156576346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).