(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C35H55N9O11 — CID 131721100

About (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 131721100) has the molecular formula C35H55N9O11 and a molecular weight of 777.88 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 131721100
• Molecular Formula: C35H55N9O11
• Molecular Weight: 777.88 g/mol
• Exact Mass: 777.40
• IUPAC Name: (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C35H55N9O11/c1-19(2)27(31(51)40-20(3)32(52)54-7)44-30(50)23(16-21-12-9-8-10-13-21)42-29(49)24(17-26(46)47)41-25(45)18-39-28(48)22(14-11-15-38-33(36)37)43-34(53)55-35(4,5)6/h8-10,12-13,19-20,22-24,27H,11,14-18H2,1-7H3,(H,39,48)(H,40,51)(H,41,45)(H,42,49)(H,43,53)(H,44,50)(H,46,47)(H4,36,37,38)/t20-,22-,23+,24-,27-/m0/s1
• InChIKey: RNWODLZDCHKPNL-HTYBUZFNSA-N
• XLogP: -1.45
• TPSA: 311.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.88
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	9
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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 131721100) is (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RNWODLZDCHKPNL-HTYBUZFNSA-N. The full InChI is InChI=1S/C35H55N9O11/c1-19(2)27(31(51)40-20(3)32(52)54-7)44-30(50)23(16-21-12-9-8-10-13-21)42-29(49)24(17-26(46)47)41-25(45)18-39-28(48)22(14-11-15-38-33(36)37)43-34(53)55-35(4,5)6/h8-10,12-13,19-20,22-24,27H,11,14-18H2,1-7H3,(H,39,48)(H,40,51)(H,41,45)(H,42,49)(H,43,53)(H,44,50)(H,46,47)(H4,36,37,38)/t20-,22-,23+,24-,27-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 777.88 g/mol, XLogP of -1.45, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 131721100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).