(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide

C32H39N5O6S — CID 46944687

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C32H39N5O6S/c33-27(18-24-13-15-26(38)16-14-24)32(41)37-17-7-12-25(37)21-44(42,43)36-29(20-23-10-5-2-6-11-23)31(40)35-28(30(34)39)19-22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27-29,36,38H,7,12,17-21,33H2,(H2,34,39)(H,35,40)/t25-,27-,28-,29-/m0/s1
InChIKeyFSPHKCSMYIGZLU-AMEOFWRWSA-N
MW621.76 g/mol
LogP1.00
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 46944687) has the molecular formula C32H39N5O6S and a molecular weight of 621.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide
PubChem CID46944687
Molecular FormulaC32H39N5O6S
Molecular Weight621.76 g/mol
Exact Mass621.26
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C32H39N5O6S/c33-27(18-24-13-15-26(38)16-14-24)32(41)37-17-7-12-25(37)21-44(42,43)36-29(20-23-10-5-2-6-11-23)31(40)35-28(30(34)39)19-22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27-29,36,38H,7,12,17-21,33H2,(H2,34,39)(H,35,40)/t25-,27-,28-,29-/m0/s1
InChIKeyFSPHKCSMYIGZLU-AMEOFWRWSA-N
XLogP1.00
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.76
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide (CID 46944687) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The InChIKey is FSPHKCSMYIGZLU-AMEOFWRWSA-N. The full InChI is InChI=1S/C32H39N5O6S/c33-27(18-24-13-15-26(38)16-14-24)32(41)37-17-7-12-25(37)21-44(42,43)36-29(20-23-10-5-2-6-11-23)31(40)35-28(30(34)39)19-22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27-29,36,38H,7,12,17-21,33H2,(H2,34,39)(H,35,40)/t25-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 621.76 g/mol, XLogP of 1.00, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylsulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46944687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).