1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H41N3O3 — CID 71520567

IUPAC1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)c1
InChIInChI=1S/C29H41N3O3/c1-3-17-32(18-4-2)29(35)24-14-10-13-23(20-24)28(34)31-26(19-22-11-6-5-7-12-22)27(33)21-30-25-15-8-9-16-25/h5-7,10-14,20,25-27,30,33H,3-4,8-9,15-19,21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1
InChIKeyMIXRJHODVUTVLE-RRPNLBNLSA-N
MW479.67 g/mol
LogP4.18
Rot. Bonds13

About 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71520567) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71520567
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)c1
InChIInChI=1S/C29H41N3O3/c1-3-17-32(18-4-2)29(35)24-14-10-13-23(20-24)28(34)31-26(19-22-11-6-5-7-12-22)27(33)21-30-25-15-8-9-16-25/h5-7,10-14,20,25-27,30,33H,3-4,8-9,15-19,21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1
InChIKeyMIXRJHODVUTVLE-RRPNLBNLSA-N
XLogP4.18
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzoyl-L-phenylalaninol
CID 852848
3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-5-[(2-methylpropyl)carbamoyl]pentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 6918716
trans-4-({[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-({[3-(dipropylcarbamoyl)phenyl]carbonyl}amino)-2-ethyl-4-hydroxyhexanoyl]amino}methyl)cyclohexanecarboxylic acid
CID 9809811
4-{[(4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxyhexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10122007
4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxy-2-methylhexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10146138
6-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-2-ethyl-4-hydroxyhexanamido]hexanoic acid
CID 10189477
4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxy-2-(2-methylpropyl)hexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10190146
methyl 8-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-2-ethyl-4-hydroxyhexanamido]octanoate
CID 10233530
4-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-2-ethyl-4-hydroxyhexanamido]butanoic acid
CID 10282270
5-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-2-ethyl-4-hydroxyhexanamido]pentanoic acid
CID 10282555
8-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-2-ethyl-4-hydroxyhexanamido]octanoic acid
CID 10305107
4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxy-2-propylhexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10305242

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71520567) is 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is MIXRJHODVUTVLE-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-3-17-32(18-4-2)29(35)24-14-10-13-23(20-24)28(34)31-26(19-22-11-6-5-7-12-22)27(33)21-30-25-15-8-9-16-25/h5-7,10-14,20,25-27,30,33H,3-4,8-9,15-19,21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 479.67 g/mol, XLogP of 4.18, 13 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-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71520567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).