(2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide

C30H45N5O — CID 154969347

IUPAC(2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide
SMILESCC(C)[C@H](NCc1ccccn1)C(=O)NCc1ccc(CN2CCCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C30H45N5O/c1-24(2)29(32-22-27-9-6-7-16-31-27)30(36)33-21-25-12-14-26(15-13-25)23-34-17-8-18-35(20-19-34)28-10-4-3-5-11-28/h6-7,9,12-16,24,28-29,32H,3-5,8,10-11,17-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyYFNIXBCMSIRAGQ-LJAQVGFWSA-N
MW491.72 g/mol
LogP4.35
Rot. Bonds10

About (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide

(2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide (PubChem CID 154969347) has the molecular formula C30H45N5O and a molecular weight of 491.72 g/mol. Its IUPAC name is (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide
PubChem CID154969347
Molecular FormulaC30H45N5O
Molecular Weight491.72 g/mol
Exact Mass491.36
IUPAC Name(2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide
SMILESCC(C)[C@H](NCc1ccccn1)C(=O)NCc1ccc(CN2CCCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C30H45N5O/c1-24(2)29(32-22-27-9-6-7-16-31-27)30(36)33-21-25-12-14-26(15-13-25)23-34-17-8-18-35(20-19-34)28-10-4-3-5-11-28/h6-7,9,12-16,24,28-29,32H,3-5,8,10-11,17-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyYFNIXBCMSIRAGQ-LJAQVGFWSA-N
XLogP4.35
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide?
The IUPAC name of (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide (CID 154969347) is (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide.
What is the SMILES notation for (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide?
The canonical SMILES for (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide is CC(C)[C@H](NCc1ccccn1)C(=O)NCc1ccc(CN2CCCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide?
The InChIKey is YFNIXBCMSIRAGQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H45N5O/c1-24(2)29(32-22-27-9-6-7-16-31-27)30(36)33-21-25-12-14-26(15-13-25)23-34-17-8-18-35(20-19-34)28-10-4-3-5-11-28/h6-7,9,12-16,24,28-29,32H,3-5,8,10-11,17-23H2,1-2H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide?
(2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide has a molecular weight of 491.72 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-methyl-2-(pyridin-2-ylmethylamino)butanamide is sourced from PubChem (CID 154969347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).