N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

C29H40N4O3 — CID 69359074

IUPACN-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27-/m0/s1
InChIKeyPVDHVIVUNLQJLY-SVBPBHIXSA-N
MW492.66 g/mol
LogP3.87
Rot. Bonds11

About N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69359074) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID69359074
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27-/m0/s1
InChIKeyPVDHVIVUNLQJLY-SVBPBHIXSA-N
XLogP3.87
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357968
N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357614
N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 75030068
3-(ethylamino)-N-[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10480736
N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10100607
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
3-(ethylamino)-N-[3-hydroxy-4-[(5-methylthiophen-2-yl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69374140
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(2-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10369729
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10076288
N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357643

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69359074) is N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1.
What is the InChIKey of N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is PVDHVIVUNLQJLY-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 492.66 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69359074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).