1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H40BrN3O3 — CID 69420794

IUPAC1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Br)c2)[C@H](O)CNCc2ccccc2)c1
InChIInChI=1S/C32H40BrN3O3/c1-4-14-36(15-5-2)32(39)27-17-23(3)16-26(20-27)31(38)35-29(19-25-12-9-13-28(33)18-25)30(37)22-34-21-24-10-7-6-8-11-24/h6-13,16-18,20,29-30,34,37H,4-5,14-15,19,21-22H2,1-3H3,(H,35,38)/t29-,30+/m0/s1
InChIKeyNBHAQURIVBTZQH-XZWHSSHBSA-N
MW594.59 g/mol
LogP5.51
Rot. Bonds14

About 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69420794) has the molecular formula C32H40BrN3O3 and a molecular weight of 594.59 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID69420794
Molecular FormulaC32H40BrN3O3
Molecular Weight594.59 g/mol
Exact Mass593.23
IUPAC Name1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Br)c2)[C@H](O)CNCc2ccccc2)c1
InChIInChI=1S/C32H40BrN3O3/c1-4-14-36(15-5-2)32(39)27-17-23(3)16-26(20-27)31(38)35-29(19-25-12-9-13-28(33)18-25)30(37)22-34-21-24-10-7-6-8-11-24/h6-13,16-18,20,29-30,34,37H,4-5,14-15,19,21-22H2,1-3H3,(H,35,38)/t29-,30+/m0/s1
InChIKeyNBHAQURIVBTZQH-XZWHSSHBSA-N
XLogP5.51
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(3-methoxyphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419371
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413668
N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609174
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2S,3R)-4-(benzylamino)-1-(4-chlorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69423579
1-N-[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69420670
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69420794) is 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Br)c2)[C@H](O)CNCc2ccccc2)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is NBHAQURIVBTZQH-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H40BrN3O3/c1-4-14-36(15-5-2)32(39)27-17-23(3)16-26(20-27)31(38)35-29(19-25-12-9-13-28(33)18-25)30(37)22-34-21-24-10-7-6-8-11-24/h6-13,16-18,20,29-30,34,37H,4-5,14-15,19,21-22H2,1-3H3,(H,35,38)/t29-,30+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 594.59 g/mol, XLogP of 5.51, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69420794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).