(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

C27H29N7O4S — CID 11882082

IUPAC(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C27H29N7O4S/c1-39-19-9-5-8-18(15-19)31-27(38)33-20-10-13-34(26(37)22-16-29-11-12-30-22)23(20)25(36)32-21(24(28)35)14-17-6-3-2-4-7-17/h2-9,11-12,15-16,20-21,23H,10,13-14H2,1H3,(H2,28,35)(H,32,36)(H2,31,33,38)/t20-,21+,23-/m0/s1
InChIKeyDFJUDJFTEYMSKE-XJUOHMSHSA-N
MW547.64 g/mol
LogP1.82
Rot. Bonds9

About (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 11882082) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID11882082
Molecular FormulaC27H29N7O4S
Molecular Weight547.64 g/mol
Exact Mass547.20
IUPAC Name(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C27H29N7O4S/c1-39-19-9-5-8-18(15-19)31-27(38)33-20-10-13-34(26(37)22-16-29-11-12-30-22)23(20)25(36)32-21(24(28)35)14-17-6-3-2-4-7-17/h2-9,11-12,15-16,20-21,23H,10,13-14H2,1H3,(H2,28,35)(H,32,36)(H2,31,33,38)/t20-,21+,23-/m0/s1
InChIKeyDFJUDJFTEYMSKE-XJUOHMSHSA-N
XLogP1.82
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 11882082) is (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1.
What is the InChIKey of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DFJUDJFTEYMSKE-XJUOHMSHSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-39-19-9-5-8-18(15-19)31-27(38)33-20-10-13-34(26(37)22-16-29-11-12-30-22)23(20)25(36)32-21(24(28)35)14-17-6-3-2-4-7-17/h2-9,11-12,15-16,20-21,23H,10,13-14H2,1H3,(H2,28,35)(H,32,36)(H2,31,33,38)/t20-,21+,23-/m0/s1.
What are the key properties of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).