(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

C28H41N11O7 — CID 175911132

About (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 175911132) has the molecular formula C28H41N11O7 and a molecular weight of 643.71 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175911132
• Molecular Formula: C28H41N11O7
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.32
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C28H41N11O7/c1-15(29)24(43)38-21(11-17-13-33-14-35-17)27(46)39-20(10-16-6-3-2-4-7-16)26(45)36-18(8-5-9-34-28(31)32)25(44)37-19(23(30)42)12-22(40)41/h2-4,6-7,13-15,18-21H,5,8-12,29H2,1H3,(H2,30,42)(H,33,35)(H,36,45)(H,37,44)(H,38,43)(H,39,46)(H,40,41)(H4,31,32,34)/t15-,18-,19-,20-,21-/m0/s1
• InChIKey: MFSHMVREQLPKOQ-JMMIECQRSA-N
• XLogP: -3.51
• TPSA: 315.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (CID 175911132) is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is MFSHMVREQLPKOQ-JMMIECQRSA-N. The full InChI is InChI=1S/C28H41N11O7/c1-15(29)24(43)38-21(11-17-13-33-14-35-17)27(46)39-20(10-16-6-3-2-4-7-16)26(45)36-18(8-5-9-34-28(31)32)25(44)37-19(23(30)42)12-22(40)41/h2-4,6-7,13-15,18-21H,5,8-12,29H2,1H3,(H2,30,42)(H,33,35)(H,36,45)(H,37,44)(H,38,43)(H,39,46)(H,40,41)(H4,31,32,34)/t15-,18-,19-,20-,21-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 643.71 g/mol, XLogP of -3.51, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175911132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).