N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide

C29H42N4O3 — CID 146802226

IUPACN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C1=NC=CC1)C(C)(C)C
InChIInChI=1S/C29H42N4O3/c1-6-21(2)26(34)31-25(29(3,4)5)28(36)33-18-11-14-23(33)20-32(27(35)24-15-10-17-30-24)19-16-22-12-8-7-9-13-22/h7-10,12-13,17,21,23,25H,6,11,14-16,18-20H2,1-5H3,(H,31,34)/t21-,23+,25-/m1/s1
InChIKeyRYDFJKTWPBBPPE-NMVJMZGASA-N
MW494.68 g/mol
LogP3.98
Rot. Bonds10

About N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide (PubChem CID 146802226) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide
PubChem CID146802226
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C1=NC=CC1)C(C)(C)C
InChIInChI=1S/C29H42N4O3/c1-6-21(2)26(34)31-25(29(3,4)5)28(36)33-18-11-14-23(33)20-32(27(35)24-15-10-17-30-24)19-16-22-12-8-7-9-13-22/h7-10,12-13,17,21,23,25H,6,11,14-16,18-20H2,1-5H3,(H,31,34)/t21-,23+,25-/m1/s1
InChIKeyRYDFJKTWPBBPPE-NMVJMZGASA-N
XLogP3.98
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide with MolForge

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Related Compounds

Smac peptido-mimetic 6h
CID 11176734
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 11395933
Me-Ala-Val-Pro-Phe-NH2
CID 58609608
H-Ala-Val-Pro-Phe-NH2
CID 59788048
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide
CID 23646335
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide
CID 57395973
(S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethyl-N-((S)-3-methyl-1-oxo-1-(phenethylamino)butan-2-yl)butanamide
CID 122201579
(2S)-1-[(2S)-2-(2-aminoacetamido)-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 23646336
(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione
CID 162671914
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 9924239
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 11057793
Cleromyrine I
CID 362348

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide (CID 146802226) is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C1=NC=CC1)C(C)(C)C.
What is the InChIKey of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide?
The InChIKey is RYDFJKTWPBBPPE-NMVJMZGASA-N. The full InChI is InChI=1S/C29H42N4O3/c1-6-21(2)26(34)31-25(29(3,4)5)28(36)33-18-11-14-23(33)20-32(27(35)24-15-10-17-30-24)19-16-22-12-8-7-9-13-22/h7-10,12-13,17,21,23,25H,6,11,14-16,18-20H2,1-5H3,(H,31,34)/t21-,23+,25-/m1/s1.
What are the key properties of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide?
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 146802226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).