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

C30H33N5O7S — CID 23634772

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H33N5O7S/c36-27(18-21-8-3-1-4-9-21)33-23-13-15-24(16-14-23)43(41,42)35-17-7-12-26(35)28(37)34-25(29(38)39)20-32-30(40)31-19-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,33,36)(H,34,37)(H,38,39)(H2,31,32,40)/t25-,26-/m0/s1
InChIKeyNBICINFJZGCPGP-UIOOFZCWSA-N
MW607.69 g/mol
LogP2.09
Rot. Bonds12

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

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23634772) has the molecular formula C30H33N5O7S and a molecular weight of 607.69 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23634772
Molecular FormulaC30H33N5O7S
Molecular Weight607.69 g/mol
Exact Mass607.21
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H33N5O7S/c36-27(18-21-8-3-1-4-9-21)33-23-13-15-24(16-14-23)43(41,42)35-17-7-12-26(35)28(37)34-25(29(38)39)20-32-30(40)31-19-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,33,36)(H,34,37)(H,38,39)(H2,31,32,40)/t25-,26-/m0/s1
InChIKeyNBICINFJZGCPGP-UIOOFZCWSA-N
XLogP2.09
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23634772) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NBICINFJZGCPGP-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H33N5O7S/c36-27(18-21-8-3-1-4-9-21)33-23-13-15-24(16-14-23)43(41,42)35-17-7-12-26(35)28(37)34-25(29(38)39)20-32-30(40)31-19-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,33,36)(H,34,37)(H,38,39)(H2,31,32,40)/t25-,26-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 607.69 g/mol, XLogP of 2.09, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[4-[(2-phenylacetyl)amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23634772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).