N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide

C26H39N3O3S — CID 68609762

IUPACN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1cccs1)[C@H](O)CNCc1ccccc1
InChIInChI=1S/C26H39N3O3S/c1-3-15-29(16-4-2)26(32)14-8-13-25(31)28-23(18-22-12-9-17-33-22)24(30)20-27-19-21-10-6-5-7-11-21/h5-7,9-12,17,23-24,27,30H,3-4,8,13-16,18-20H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyQPRGHFLSCPYODJ-BJKOFHAPSA-N
MW473.68 g/mol
LogP3.74
Rot. Bonds16

About N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide (PubChem CID 68609762) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
PubChem CID68609762
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1cccs1)[C@H](O)CNCc1ccccc1
InChIInChI=1S/C26H39N3O3S/c1-3-15-29(16-4-2)26(32)14-8-13-25(31)28-23(18-22-12-9-17-33-22)24(30)20-27-19-21-10-6-5-7-11-21/h5-7,9-12,17,23-24,27,30H,3-4,8,13-16,18-20H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyQPRGHFLSCPYODJ-BJKOFHAPSA-N
XLogP3.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609174
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
CID 10230018
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
CID 68608939
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
3-(benzylamino)-N,N-dipropylpropanamide
CID 109018966
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68607780
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
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
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
CID 70145408
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide?
The IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide (CID 68609762) is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide.
What is the SMILES notation for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide?
The canonical SMILES for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1cccs1)[C@H](O)CNCc1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide?
The InChIKey is QPRGHFLSCPYODJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-3-15-29(16-4-2)26(32)14-8-13-25(31)28-23(18-22-12-9-17-33-22)24(30)20-27-19-21-10-6-5-7-11-21/h5-7,9-12,17,23-24,27,30H,3-4,8,13-16,18-20H2,1-2H3,(H,28,31)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide?
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide has a molecular weight of 473.68 g/mol, XLogP of 3.74, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide is sourced from PubChem (CID 68609762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).