(2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid

C24H36N8O5S — CID 175713779

About (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid

(2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid (PubChem CID 175713779) has the molecular formula C24H36N8O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 175713779
• Molecular Formula: C24H36N8O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.25
• IUPAC Name: (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C24H36N8O5S/c25-16(6-3-10-29-24(26)27)21(34)32-18(11-14-12-30-17-7-2-1-5-15(14)17)22(35)28-9-4-8-20(33)31-19(13-38)23(36)37/h1-2,5,7,12,16,18-19,30,38H,3-4,6,8-11,13,25H2,(H,28,35)(H,31,33)(H,32,34)(H,36,37)(H4,26,27,29)/t16-,18-,19-/m0/s1
• InChIKey: AKMAASKRLCFBDL-WDSOQIARSA-N
• XLogP: -1.03
• TPSA: 230.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid (CID 175713779) is (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid is NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is AKMAASKRLCFBDL-WDSOQIARSA-N. The full InChI is InChI=1S/C24H36N8O5S/c25-16(6-3-10-29-24(26)27)21(34)32-18(11-14-12-30-17-7-2-1-5-15(14)17)22(35)28-9-4-8-20(33)31-19(13-38)23(36)37/h1-2,5,7,12,16,18-19,30,38H,3-4,6,8-11,13,25H2,(H,28,35)(H,31,33)(H,32,34)(H,36,37)(H4,26,27,29)/t16-,18-,19-/m0/s1.

What are the key properties of (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

(2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 548.67 g/mol, XLogP of -1.03, 16 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175713779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).