(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide

C24H38N4O3 — CID 15948564

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide
SMILESCC(=O)N(CCCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C24H38N4O3/c1-17(2)22(26-23(30)18(3)25)24(31)28-15-9-13-21(28)16-27(19(4)29)14-8-12-20-10-6-5-7-11-20/h5-7,10-11,17-18,21-22H,8-9,12-16,25H2,1-4H3,(H,26,30)/t18-,21-,22-/m0/s1
InChIKeyNPCHGUHBXMUJHJ-NYVOZVTQSA-N
MW430.59 g/mol
LogP1.95
Rot. Bonds10

About (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide

(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide (PubChem CID 15948564) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide
PubChem CID15948564
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide
SMILESCC(=O)N(CCCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C24H38N4O3/c1-17(2)22(26-23(30)18(3)25)24(31)28-15-9-13-21(28)16-27(19(4)29)14-8-12-20-10-6-5-7-11-20/h5-7,10-11,17-18,21-22H,8-9,12-16,25H2,1-4H3,(H,26,30)/t18-,21-,22-/m0/s1
InChIKeyNPCHGUHBXMUJHJ-NYVOZVTQSA-N
XLogP1.95
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide (CID 15948564) is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide is CC(=O)N(CCCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
The InChIKey is NPCHGUHBXMUJHJ-NYVOZVTQSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-17(2)22(26-23(30)18(3)25)24(31)28-15-9-13-21(28)16-27(19(4)29)14-8-12-20-10-6-5-7-11-20/h5-7,10-11,17-18,21-22H,8-9,12-16,25H2,1-4H3,(H,26,30)/t18-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide has a molecular weight of 430.59 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide is sourced from PubChem (CID 15948564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).