(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

C40H51N9O10S — CID 175709233

About (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 175709233) has the molecular formula C40H51N9O10S and a molecular weight of 849.97 g/mol. Its IUPAC name is (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 175709233
• Molecular Formula: C40H51N9O10S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.35
• IUPAC Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C40H51N9O10S/c1-20(2)34(48-35(53)25(41)19-60)39(57)46-28(15-22-18-49(3)31-11-7-5-9-24(22)31)37(55)44-27(12-13-32(42)50)36(54)45-29(16-33(51)52)38(56)47-30(40(58)59)14-21-17-43-26-10-6-4-8-23(21)26/h4-11,17-18,20,25,27-30,34,43,60H,12-16,19,41H2,1-3H3,(H2,42,50)(H,44,55)(H,45,54)(H,46,57)(H,47,56)(H,48,53)(H,51,52)(H,58,59)/t25-,27-,28-,29-,30-,34-/m0/s1
• InChIKey: SSXQISVJWCVZQH-SUFHHUJESA-N
• XLogP: -0.39
• TPSA: 309.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (CID 175709233) is (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is SSXQISVJWCVZQH-SUFHHUJESA-N. The full InChI is InChI=1S/C40H51N9O10S/c1-20(2)34(48-35(53)25(41)19-60)39(57)46-28(15-22-18-49(3)31-11-7-5-9-24(22)31)37(55)44-27(12-13-32(42)50)36(54)45-29(16-33(51)52)38(56)47-30(40(58)59)14-21-17-43-26-10-6-4-8-23(21)26/h4-11,17-18,20,25,27-30,34,43,60H,12-16,19,41H2,1-3H3,(H2,42,50)(H,44,55)(H,45,54)(H,46,57)(H,47,56)(H,48,53)(H,51,52)(H,58,59)/t25-,27-,28-,29-,30-,34-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 849.97 g/mol, XLogP of -0.39, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175709233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).