(3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C34H42N6O7S — CID 10259009

IUPAC(3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30+/m0/s1
InChIKeyCJJASUCBPBCZIK-RKBVRRORSA-N
MW678.81 g/mol
LogP1.50
Rot. Bonds16

About (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10259009) has the molecular formula C34H42N6O7S and a molecular weight of 678.81 g/mol. Its IUPAC name is (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10259009
Molecular FormulaC34H42N6O7S
Molecular Weight678.81 g/mol
Exact Mass678.28
IUPAC Name(3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30+/m0/s1
InChIKeyCJJASUCBPBCZIK-RKBVRRORSA-N
XLogP1.50
TPSA203.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10259009) is (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CJJASUCBPBCZIK-RKBVRRORSA-N. The full InChI is InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30+/m0/s1.
What are the key properties of (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 678.81 g/mol, XLogP of 1.50, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3R)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-propylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10259009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).