(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C36H43N9O12 — CID 25192419

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 25192419) has the molecular formula C36H43N9O12 and a molecular weight of 793.79 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 25192419
• Molecular Formula: C36H43N9O12
• Molecular Weight: 793.79 g/mol
• Exact Mass: 793.30
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C36H43N9O12/c37-23(15-46)31(51)41-27(11-20-14-38-17-40-20)34(54)42-25(9-18-5-7-21(48)8-6-18)32(52)43-26(10-19-13-39-24-4-2-1-3-22(19)24)33(53)44-28(12-30(49)50)35(55)45-29(16-47)36(56)57/h1-8,13-14,17,23,25-29,39,46-48H,9-12,15-16,37H2,(H,38,40)(H,41,51)(H,42,54)(H,43,52)(H,44,53)(H,45,55)(H,49,50)(H,56,57)/t23-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: QLXSAAIJXGPLTN-DHPWCFLCSA-N
• XLogP: -3.08
• TPSA: 351.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.79
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 25192419) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is QLXSAAIJXGPLTN-DHPWCFLCSA-N. The full InChI is InChI=1S/C36H43N9O12/c37-23(15-46)31(51)41-27(11-20-14-38-17-40-20)34(54)42-25(9-18-5-7-21(48)8-6-18)32(52)43-26(10-19-13-39-24-4-2-1-3-22(19)24)33(53)44-28(12-30(49)50)35(55)45-29(16-47)36(56)57/h1-8,13-14,17,23,25-29,39,46-48H,9-12,15-16,37H2,(H,38,40)(H,41,51)(H,42,54)(H,43,52)(H,44,53)(H,45,55)(H,49,50)(H,56,57)/t23-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 793.79 g/mol, XLogP of -3.08, 21 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).