(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C27H33ClN4O4 — CID 10164624

IUPAC(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1
InChIInChI=1S/C27H33ClN4O4/c28-20-8-11-24(36-17-25(33)31-22-9-10-22)19(14-20)16-30-27(35)23-7-4-12-32(23)26(34)15-21(29)13-18-5-2-1-3-6-18/h1-3,5-6,8,11,14,21-23H,4,7,9-10,12-13,15-17,29H2,(H,30,35)(H,31,33)/t21-,23+/m1/s1
InChIKeyFEFCYNYYEURJOF-GGAORHGYSA-N
MW513.04 g/mol
LogP2.56
Rot. Bonds11

About (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10164624) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10164624
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Name(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1
InChIInChI=1S/C27H33ClN4O4/c28-20-8-11-24(36-17-25(33)31-22-9-10-22)19(14-20)16-30-27(35)23-7-4-12-32(23)26(34)15-21(29)13-18-5-2-1-3-6-18/h1-3,5-6,8,11,14,21-23H,4,7,9-10,12-13,15-17,29H2,(H,30,35)(H,31,33)/t21-,23+/m1/s1
InChIKeyFEFCYNYYEURJOF-GGAORHGYSA-N
XLogP2.56
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 10164624) is (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FEFCYNYYEURJOF-GGAORHGYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c28-20-8-11-24(36-17-25(33)31-22-9-10-22)19(14-20)16-30-27(35)23-7-4-12-32(23)26(34)15-21(29)13-18-5-2-1-3-6-18/h1-3,5-6,8,11,14,21-23H,4,7,9-10,12-13,15-17,29H2,(H,30,35)(H,31,33)/t21-,23+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10164624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).