(2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C40H59N9O11 — CID 10395733

About (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10395733) has the molecular formula C40H59N9O11 and a molecular weight of 841.96 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10395733
• Molecular Formula: C40H59N9O11
• Molecular Weight: 841.96 g/mol
• Exact Mass: 841.43
• IUPAC Name: (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C40H59N9O11/c1-5-20(2)32(39(58)49-17-9-13-29(49)40(59)60)46-37(56)33(22(4)51)47-35(54)28-12-8-16-48(28)38(57)27(18-23-19-43-25-11-7-6-10-24(23)25)45-34(53)26(14-15-30(41)52)44-36(55)31(42)21(3)50/h6-7,10-11,19-22,26-29,31-33,43,50-51H,5,8-9,12-18,42H2,1-4H3,(H2,41,52)(H,44,55)(H,45,53)(H,46,56)(H,47,54)(H,59,60)/t20-,21+,22+,26-,27-,28-,29-,31-,32-,33-/m0/s1
• InChIKey: AEKFWCWLHKSJPY-MPHXMLEBSA-N
• XLogP: -1.88
• TPSA: 319.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 10395733) is (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AEKFWCWLHKSJPY-MPHXMLEBSA-N. The full InChI is InChI=1S/C40H59N9O11/c1-5-20(2)32(39(58)49-17-9-13-29(49)40(59)60)46-37(56)33(22(4)51)47-35(54)28-12-8-16-48(28)38(57)27(18-23-19-43-25-11-7-6-10-24(23)25)45-34(53)26(14-15-30(41)52)44-36(55)31(42)21(3)50/h6-7,10-11,19-22,26-29,31-33,43,50-51H,5,8-9,12-18,42H2,1-4H3,(H2,41,52)(H,44,55)(H,45,53)(H,46,56)(H,47,54)(H,59,60)/t20-,21+,22+,26-,27-,28-,29-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 841.96 g/mol, XLogP of -1.88, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10395733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).