(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C38H49N11O10 — CID 175959820

About (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175959820) has the molecular formula C38H49N11O10 and a molecular weight of 819.88 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 175959820
• Molecular Formula: C38H49N11O10
• Molecular Weight: 819.88 g/mol
• Exact Mass: 819.37
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C38H49N11O10/c1-19(50)32(49-35(56)29(15-31(52)53)47-33(54)24(39)13-20-16-43-25-9-4-2-7-22(20)25)36(57)48-28(14-21-17-44-26-10-5-3-8-23(21)26)34(55)45-18-30(51)46-27(37(58)59)11-6-12-42-38(40)41/h2-5,7-10,16-17,19,24,27-29,32,43-44,50H,6,11-15,18,39H2,1H3,(H,45,55)(H,46,51)(H,47,54)(H,48,57)(H,49,56)(H,52,53)(H,58,59)(H4,40,41,42)/t19-,24+,27+,28+,29+,32+/m1/s1
• InChIKey: NQHHWQMZWGJHKR-RMSKDNRCSA-N
• XLogP: -2.19
• TPSA: 362.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.88
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	13
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175959820) is (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is NQHHWQMZWGJHKR-RMSKDNRCSA-N. The full InChI is InChI=1S/C38H49N11O10/c1-19(50)32(49-35(56)29(15-31(52)53)47-33(54)24(39)13-20-16-43-25-9-4-2-7-22(20)25)36(57)48-28(14-21-17-44-26-10-5-3-8-23(21)26)34(55)45-18-30(51)46-27(37(58)59)11-6-12-42-38(40)41/h2-5,7-10,16-17,19,24,27-29,32,43-44,50H,6,11-15,18,39H2,1H3,(H,45,55)(H,46,51)(H,47,54)(H,48,57)(H,49,56)(H,52,53)(H,58,59)(H4,40,41,42)/t19-,24+,27+,28+,29+,32+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 819.88 g/mol, XLogP of -2.19, 22 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175959820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).