(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C35H54N10O9 — CID 10897985

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10897985) has the molecular formula C35H54N10O9 and a molecular weight of 758.88 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10897985
• Molecular Formula: C35H54N10O9
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.41
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C=CC(=O)c1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(N)=O)cc1
• InChI: InChI=1S/C35H54N10O9/c1-5-27(47)22-13-11-21(12-14-22)17-25(30(37)50)43-34(54)29(19(2)3)45-33(53)26(18-28(48)49)44-32(52)24(9-6-7-15-36)42-31(51)23(41-20(4)46)10-8-16-40-35(38)39/h5,11-14,19,23-26,29H,1,6-10,15-18,36H2,2-4H3,(H2,37,50)(H,41,46)(H,42,51)(H,43,54)(H,44,52)(H,45,53)(H,48,49)(H4,38,39,40)/t23-,24-,25-,26-,29-/m0/s1
• InChIKey: MTNZIXUOKGRQPL-YIHYGEMESA-N
• XLogP: -2.16
• TPSA: 333.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 10897985) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is C=CC(=O)c1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(N)=O)cc1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MTNZIXUOKGRQPL-YIHYGEMESA-N. The full InChI is InChI=1S/C35H54N10O9/c1-5-27(47)22-13-11-21(12-14-22)17-25(30(37)50)43-34(54)29(19(2)3)45-33(53)26(18-28(48)49)44-32(52)24(9-6-7-15-36)42-31(51)23(41-20(4)46)10-8-16-40-35(38)39/h5,11-14,19,23-26,29H,1,6-10,15-18,36H2,2-4H3,(H2,37,50)(H,41,46)(H,42,51)(H,43,54)(H,44,52)(H,45,53)(H,48,49)(H4,38,39,40)/t23-,24-,25-,26-,29-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 758.88 g/mol, XLogP of -2.16, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-prop-2-enoylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10897985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).