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

C31H37N5O6S — CID 46944691

IUPAC(2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C31H37N5O6S/c32-26(17-23-11-13-24(37)14-12-23)31(40)36-16-15-25(20-36)43(41,42)35-28(19-22-9-5-2-6-10-22)30(39)34-27(29(33)38)18-21-7-3-1-4-8-21/h1-14,25-28,35,37H,15-20,32H2,(H2,33,38)(H,34,39)/t25-,26-,27-,28-/m0/s1
InChIKeyUNASWFPNYIABKP-LJWNLINESA-N
MW607.73 g/mol
LogP0.61
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 46944691) has the molecular formula C31H37N5O6S and a molecular weight of 607.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide
PubChem CID46944691
Molecular FormulaC31H37N5O6S
Molecular Weight607.73 g/mol
Exact Mass607.25
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C31H37N5O6S/c32-26(17-23-11-13-24(37)14-12-23)31(40)36-16-15-25(20-36)43(41,42)35-28(19-22-9-5-2-6-10-22)30(39)34-27(29(33)38)18-21-7-3-1-4-8-21/h1-14,25-28,35,37H,15-20,32H2,(H2,33,38)(H,34,39)/t25-,26-,27-,28-/m0/s1
InChIKeyUNASWFPNYIABKP-LJWNLINESA-N
XLogP0.61
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide (CID 46944691) is (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The InChIKey is UNASWFPNYIABKP-LJWNLINESA-N. The full InChI is InChI=1S/C31H37N5O6S/c32-26(17-23-11-13-24(37)14-12-23)31(40)36-16-15-25(20-36)43(41,42)35-28(19-22-9-5-2-6-10-22)30(39)34-27(29(33)38)18-21-7-3-1-4-8-21/h1-14,25-28,35,37H,15-20,32H2,(H2,33,38)(H,34,39)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 607.73 g/mol, XLogP of 0.61, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-3-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46944691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).