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

C31H46N2O2 — CID 44530296

IUPAC3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide
SMILESCC(C)CCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CCC2CC2)c1
InChIInChI=1S/C31H46N2O2/c1-23(2)10-9-19-31(3,4)32-22-29(34)28(21-25-11-6-5-7-12-25)33-30(35)27-14-8-13-26(20-27)18-17-24-15-16-24/h5-8,11-14,20,23-24,28-29,32,34H,9-10,15-19,21-22H2,1-4H3,(H,33,35)/t28-,29+/m0/s1
InChIKeyMWWJLFGCZJZRHG-URLMMPGGSA-N
MW478.72 g/mol
LogP5.93
Rot. Bonds15

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

3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 44530296) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide
PubChem CID44530296
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide
SMILESCC(C)CCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CCC2CC2)c1
InChIInChI=1S/C31H46N2O2/c1-23(2)10-9-19-31(3,4)32-22-29(34)28(21-25-11-6-5-7-12-25)33-30(35)27-14-8-13-26(20-27)18-17-24-15-16-24/h5-8,11-14,20,23-24,28-29,32,34H,9-10,15-19,21-22H2,1-4H3,(H,33,35)/t28-,29+/m0/s1
InChIKeyMWWJLFGCZJZRHG-URLMMPGGSA-N
XLogP5.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 44530296) is 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide is CC(C)CCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CCC2CC2)c1.
What is the InChIKey of 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?
The InChIKey is MWWJLFGCZJZRHG-URLMMPGGSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-23(2)10-9-19-31(3,4)32-22-29(34)28(21-25-11-6-5-7-12-25)33-30(35)27-14-8-13-26(20-27)18-17-24-15-16-24/h5-8,11-14,20,23-24,28-29,32,34H,9-10,15-19,21-22H2,1-4H3,(H,33,35)/t28-,29+/m0/s1.
What are the key properties of 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?
3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 478.72 g/mol, XLogP of 5.93, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethyl)-N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 44530296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).