N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide

C26H36N4O3 — CID 25218683

IUPACN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C26H36N4O3/c1-17(27-5)23(31)29-22(26(2,3)4)25(33)30-15-9-12-19(30)16-28-24(32)21-14-8-11-18-10-6-7-13-20(18)21/h6-8,10-11,13-14,17,19,22,27H,9,12,15-16H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,22+/m0/s1
InChIKeyFPXSXLPIQWNRHT-LQBOVUBWSA-N
MW452.60 g/mol
LogP2.70
Rot. Bonds7

About N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide (PubChem CID 25218683) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
PubChem CID25218683
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C26H36N4O3/c1-17(27-5)23(31)29-22(26(2,3)4)25(33)30-15-9-12-19(30)16-28-24(32)21-14-8-11-18-10-6-7-13-20(18)21/h6-8,10-11,13-14,17,19,22,27H,9,12,15-16H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,22+/m0/s1
InChIKeyFPXSXLPIQWNRHT-LQBOVUBWSA-N
XLogP2.70
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide (CID 25218683) is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc12)C(C)(C)C.
What is the InChIKey of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is FPXSXLPIQWNRHT-LQBOVUBWSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-17(27-5)23(31)29-22(26(2,3)4)25(33)30-15-9-12-19(30)16-28-24(32)21-14-8-11-18-10-6-7-13-20(18)21/h6-8,10-11,13-14,17,19,22,27H,9,12,15-16H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,22+/m0/s1.
What are the key properties of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 25218683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).