N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride

C29H44ClN3O4 — CID 21085324

IUPACN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.Cl
InChIInChI=1S/C29H43N3O4.ClH/c1-4-17-32(18-5-2)29(35)16-10-15-28(34)31-26(20-23-11-7-6-8-12-23)27(33)22-30-21-24-13-9-14-25(19-24)36-3;/h6-9,11-14,19,26-27,30,33H,4-5,10,15-18,20-22H2,1-3H3,(H,31,34);1H/t26-,27+;/m0./s1
InChIKeyCWFLQTAXIWMLSA-MFHXMFJOSA-N
MW534.14 g/mol
LogP4.11
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride (PubChem CID 21085324) has the molecular formula C29H44ClN3O4 and a molecular weight of 534.14 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
PubChem CID21085324
Molecular FormulaC29H44ClN3O4
Molecular Weight534.14 g/mol
Exact Mass533.30
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.Cl
InChIInChI=1S/C29H43N3O4.ClH/c1-4-17-32(18-5-2)29(35)16-10-15-28(34)31-26(20-23-11-7-6-8-12-23)27(33)22-30-21-24-13-9-14-25(19-24)36-3;/h6-9,11-14,19,26-27,30,33H,4-5,10,15-18,20-22H2,1-3H3,(H,31,34);1H/t26-,27+;/m0./s1
InChIKeyCWFLQTAXIWMLSA-MFHXMFJOSA-N
XLogP4.11
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.14
LogP ≤ 54.11
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
CID 70145408
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-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
CID 68608939
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609762

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride (CID 21085324) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride is CCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.Cl.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride?
The InChIKey is CWFLQTAXIWMLSA-MFHXMFJOSA-N. The full InChI is InChI=1S/C29H43N3O4.ClH/c1-4-17-32(18-5-2)29(35)16-10-15-28(34)31-26(20-23-11-7-6-8-12-23)27(33)22-30-21-24-13-9-14-25(19-24)36-3;/h6-9,11-14,19,26-27,30,33H,4-5,10,15-18,20-22H2,1-3H3,(H,31,34);1H/t26-,27+;/m0./s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride?
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride has a molecular weight of 534.14 g/mol, XLogP of 4.11, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride is sourced from PubChem (CID 21085324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).