(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C52H79N11O15S2 — CID 175971618

About (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 175971618) has the molecular formula C52H79N11O15S2 and a molecular weight of 1162.40 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 175971618
• Molecular Formula: C52H79N11O15S2
• Molecular Weight: 1162.40 g/mol
• Exact Mass: 1161.52
• IUPAC Name: (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C52H79N11O15S2/c1-27(2)23-37(59-44(69)32(53)24-30-25-54-33-12-8-7-11-31(30)33)46(71)60-38(26-64)47(72)61-42(29(4)65)51(76)63-20-10-14-40(63)49(74)57-35(15-16-41(66)67)50(75)62-19-9-13-39(62)48(73)56-34(17-21-79-5)45(70)55-28(3)43(68)58-36(52(77)78)18-22-80-6/h7-8,11-12,25,27-29,32,34-40,42,54,64-65H,9-10,13-24,26,53H2,1-6H3,(H,55,70)(H,56,73)(H,57,74)(H,58,68)(H,59,69)(H,60,71)(H,61,72)(H,66,67)(H,77,78)/t28-,29+,32-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1
• InChIKey: ZDGYKCJDZDPYFD-CZDINKTJSA-N
• XLogP: -1.69
• TPSA: 401.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.40
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 175971618) is (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is ZDGYKCJDZDPYFD-CZDINKTJSA-N. The full InChI is InChI=1S/C52H79N11O15S2/c1-27(2)23-37(59-44(69)32(53)24-30-25-54-33-12-8-7-11-31(30)33)46(71)60-38(26-64)47(72)61-42(29(4)65)51(76)63-20-10-14-40(63)49(74)57-35(15-16-41(66)67)50(75)62-19-9-13-39(62)48(73)56-34(17-21-79-5)45(70)55-28(3)43(68)58-36(52(77)78)18-22-80-6/h7-8,11-12,25,27-29,32,34-40,42,54,64-65H,9-10,13-24,26,53H2,1-6H3,(H,55,70)(H,56,73)(H,57,74)(H,58,68)(H,59,69)(H,60,71)(H,61,72)(H,66,67)(H,77,78)/t28-,29+,32-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1162.40 g/mol, XLogP of -1.69, 32 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 175971618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).