N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

C32H48N4O3 — CID 23657802

IUPACN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIInChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
InChIKeyBNTVCVCCNARYIP-URLMMPGGSA-N
MW536.76 g/mol
LogP5.14
Rot. Bonds15

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 23657802) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID23657802
Molecular FormulaC32H48N4O3
Molecular Weight536.76 g/mol
Exact Mass536.37
IUPAC NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIInChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
InChIKeyBNTVCVCCNARYIP-URLMMPGGSA-N
XLogP5.14
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N~2~-Acetyl-N-[(1s,3s,4s)-4-({[(5s)-3-(3-Acetylphenyl)-2-Oxo-1,3-Oxazolidin-5-Yl]carbonyl}amino)-1-Benzyl-3-Hydroxy-5-Phenylpentyl]-L-Valinamide
CID 16750079
3-(3-acetylphenyl)-1-[3-[(2R,4S)-2-[(1S)-1-hydroxypropyl]-4-(phenylmethyl)piperidin-1-yl]propyl]urea
CID 9868459
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 10008157
N-[(2S,3R)-4-[(2,6-dimethylheptan-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878897
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
CID 24878948
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
Hydroxyethylamine derivative, 4
CID 44143257
Hydroxyethylamine derivative, 7
CID 44143258
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[(dimethylsulfamoyl)(methyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 11410903
1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea
CID 44295536
(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 52941398

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 23657802) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-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)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is BNTVCVCCNARYIP-URLMMPGGSA-N. The full InChI is InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 536.76 g/mol, XLogP of 5.14, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 23657802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).