(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C36H47N7O10S — CID 16747291

About (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 16747291) has the molecular formula C36H47N7O10S and a molecular weight of 769.88 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 16747291
• Molecular Formula: C36H47N7O10S
• Molecular Weight: 769.88 g/mol
• Exact Mass: 769.31
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCCCCC(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C36H47N7O10S/c37-25(17-22-18-39-26-7-4-3-6-24(22)26)33(49)42-27(13-14-32(47)48)35(51)43-28(16-21-9-11-23(44)12-10-21)34(50)40-19-31(46)38-15-5-1-2-8-30(45)41-29(20-54)36(52)53/h3-4,6-7,9-12,18,25,27-29,39,44,54H,1-2,5,8,13-17,19-20,37H2,(H,38,46)(H,40,50)(H,41,45)(H,42,49)(H,43,51)(H,47,48)(H,52,53)/t25-,27-,28-,29-/m0/s1
• InChIKey: JAKDHOPIQLPSRK-AMEOFWRWSA-N
• XLogP: 0.11
• TPSA: 282.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.88
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 16747291) is (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCCCCC(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JAKDHOPIQLPSRK-AMEOFWRWSA-N. The full InChI is InChI=1S/C36H47N7O10S/c37-25(17-22-18-39-26-7-4-3-6-24(22)26)33(49)42-27(13-14-32(47)48)35(51)43-28(16-21-9-11-23(44)12-10-21)34(50)40-19-31(46)38-15-5-1-2-8-30(45)41-29(20-54)36(52)53/h3-4,6-7,9-12,18,25,27-29,39,44,54H,1-2,5,8,13-17,19-20,37H2,(H,38,46)(H,40,50)(H,41,45)(H,42,49)(H,43,51)(H,47,48)(H,52,53)/t25-,27-,28-,29-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 769.88 g/mol, XLogP of 0.11, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 16747291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).