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

C25H37N9O7 — CID 175969870

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

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175969870) has the molecular formula C25H37N9O7 and a molecular weight of 575.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 175969870
• Molecular Formula: C25H37N9O7
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.28
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C25H37N9O7/c1-13(35)21(26)23(39)32-12-20(37)34-18(9-14-10-30-16-6-3-2-5-15(14)16)22(38)31-11-19(36)33-17(24(40)41)7-4-8-29-25(27)28/h2-3,5-6,10,13,17-18,21,30,35H,4,7-9,11-12,26H2,1H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)(H,40,41)(H4,27,28,29)/t13-,17+,18+,21+/m1/s1
• InChIKey: IJFCLECMUDQILG-ILLDPMRGSA-N
• XLogP: -3.24
• TPSA: 280.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175969870) is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]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-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@@H](O)[C@H](N)C(=O)NCC(=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-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IJFCLECMUDQILG-ILLDPMRGSA-N. The full InChI is InChI=1S/C25H37N9O7/c1-13(35)21(26)23(39)32-12-20(37)34-18(9-14-10-30-16-6-3-2-5-15(14)16)22(38)31-11-19(36)33-17(24(40)41)7-4-8-29-25(27)28/h2-3,5-6,10,13,17-18,21,30,35H,4,7-9,11-12,26H2,1H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)(H,40,41)(H4,27,28,29)/t13-,17+,18+,21+/m1/s1.

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

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 575.63 g/mol, XLogP of -3.24, 16 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175969870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).