(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C29H32N6O7S — CID 23636384

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H32N6O7S/c36-26(34-24(27(37)38)19-31-28(39)30-18-20-8-3-1-4-9-20)25-12-7-17-35(25)43(41,42)23-15-13-22(14-16-23)33-29(40)32-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,36)(H,37,38)(H2,30,31,39)(H2,32,33,40)/t24-,25-/m0/s1
InChIKeyDRLPIRQVQRUEMO-DQEYMECFSA-N
MW608.68 g/mol
LogP2.55
Rot. Bonds11

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636384) has the molecular formula C29H32N6O7S and a molecular weight of 608.68 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636384
Molecular FormulaC29H32N6O7S
Molecular Weight608.68 g/mol
Exact Mass608.21
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H32N6O7S/c36-26(34-24(27(37)38)19-31-28(39)30-18-20-8-3-1-4-9-20)25-12-7-17-35(25)43(41,42)23-15-13-22(14-16-23)33-29(40)32-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,36)(H,37,38)(H2,30,31,39)(H2,32,33,40)/t24-,25-/m0/s1
InChIKeyDRLPIRQVQRUEMO-DQEYMECFSA-N
XLogP2.55
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636384) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is DRLPIRQVQRUEMO-DQEYMECFSA-N. The full InChI is InChI=1S/C29H32N6O7S/c36-26(34-24(27(37)38)19-31-28(39)30-18-20-8-3-1-4-9-20)25-12-7-17-35(25)43(41,42)23-15-13-22(14-16-23)33-29(40)32-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,36)(H,37,38)(H2,30,31,39)(H2,32,33,40)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 608.68 g/mol, XLogP of 2.55, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).