N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide

C28H40BrN3O3 — CID 68609174

IUPACN-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)CNCc1ccccc1
InChIInChI=1S/C28H40BrN3O3/c1-3-16-32(17-4-2)28(35)15-9-14-27(34)31-25(19-23-12-8-13-24(29)18-23)26(33)21-30-20-22-10-6-5-7-11-22/h5-8,10-13,18,25-26,30,33H,3-4,9,14-17,19-21H2,1-2H3,(H,31,34)/t25-,26+/m0/s1
InChIKeyOGPWPBRUWKAYLM-IZZNHLLZSA-N
MW546.55 g/mol
LogP4.45
Rot. Bonds16

About N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide

N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide (PubChem CID 68609174) has the molecular formula C28H40BrN3O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
PubChem CID68609174
Molecular FormulaC28H40BrN3O3
Molecular Weight546.55 g/mol
Exact Mass545.23
IUPAC NameN-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)CNCc1ccccc1
InChIInChI=1S/C28H40BrN3O3/c1-3-16-32(17-4-2)28(35)15-9-14-27(34)31-25(19-23-12-8-13-24(29)18-23)26(33)21-30-20-22-10-6-5-7-11-22/h5-8,10-13,18,25-26,30,33H,3-4,9,14-17,19-21H2,1-2H3,(H,31,34)/t25-,26+/m0/s1
InChIKeyOGPWPBRUWKAYLM-IZZNHLLZSA-N
XLogP4.45
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609762
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
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide
CID 139979341
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
CID 68608939
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
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68607780
3-(benzylamino)-N,N-dipropylpropanamide
CID 109018966
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 142673269

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide?
The IUPAC name of N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide (CID 68609174) is N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide.
What is the SMILES notation for N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide?
The canonical SMILES for N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)CNCc1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide?
The InChIKey is OGPWPBRUWKAYLM-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H40BrN3O3/c1-3-16-32(17-4-2)28(35)15-9-14-27(34)31-25(19-23-12-8-13-24(29)18-23)26(33)21-30-20-22-10-6-5-7-11-22/h5-8,10-13,18,25-26,30,33H,3-4,9,14-17,19-21H2,1-2H3,(H,31,34)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide?
N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide has a molecular weight of 546.55 g/mol, XLogP of 4.45, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide is sourced from PubChem (CID 68609174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).