N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide

C38H46N4O2 — CID 70854351

IUPACN-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCN[C@@H](CCCNC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C38H46N4O2/c43-37(33-23-22-29-13-10-11-18-32(29)27-33)41-26-25-40-36(21-12-24-39-34-19-8-3-9-20-34)38(44)42-28-35(30-14-4-1-5-15-30)31-16-6-2-7-17-31/h1-2,4-7,10-11,13-18,22-23,27,34-36,39-40H,3,8-9,12,19-21,24-26,28H2,(H,41,43)(H,42,44)/t36-/m0/s1
InChIKeySUQYHZHWDBYTNR-BHVANESWSA-N
MW590.81 g/mol
LogP6.18
Rot. Bonds15

About N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide

N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide (PubChem CID 70854351) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
PubChem CID70854351
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC NameN-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCN[C@@H](CCCNC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C38H46N4O2/c43-37(33-23-22-29-13-10-11-18-32(29)27-33)41-26-25-40-36(21-12-24-39-34-19-8-3-9-20-34)38(44)42-28-35(30-14-4-1-5-15-30)31-16-6-2-7-17-31/h1-2,4-7,10-11,13-18,22-23,27,34-36,39-40H,3,8-9,12,19-21,24-26,28H2,(H,41,43)(H,42,44)/t36-/m0/s1
InChIKeySUQYHZHWDBYTNR-BHVANESWSA-N
XLogP6.18
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide
CID 66937585
N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
CID 89149094
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-[2-(cycloheptylamino)ethyl]quinoline-6-carboxamide;dihydrochloride
CID 119620989
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
N-(2-hydroxyethyl)naphthalene-2-carboxamide
CID 13288324
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
N'-cyclopentyl-1-phenylbutane-1,4-diamine
CID 63321714
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
N-(4-aminopentyl)naphthalene-2-carboxamide
CID 106122722
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
N-[3-[[(1R)-4-hydroxy-1-phenylbutyl]amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 97247817

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide (CID 70854351) is N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide is O=C(NCCN[C@@H](CCCNC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The InChIKey is SUQYHZHWDBYTNR-BHVANESWSA-N. The full InChI is InChI=1S/C38H46N4O2/c43-37(33-23-22-29-13-10-11-18-32(29)27-33)41-26-25-40-36(21-12-24-39-34-19-8-3-9-20-34)38(44)42-28-35(30-14-4-1-5-15-30)31-16-6-2-7-17-31/h1-2,4-7,10-11,13-18,22-23,27,34-36,39-40H,3,8-9,12,19-21,24-26,28H2,(H,41,43)(H,42,44)/t36-/m0/s1.
What are the key properties of N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 6.18, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 70854351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).