1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C36H54N4O5 — CID 11549051

IUPAC1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIInChI=1S/C36H54N4O5/c1-8-18-40(19-9-2)36(45)29-17-13-16-28(22-29)34(43)38-30(20-24(3)4)31(41)21-26(7)33(42)39-32(25(5)6)35(44)37-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32,41H,8-9,18-21,23H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)/t26-,30+,31+,32+/m1/s1
InChIKeyLUQWTUMHHVQVET-IOUGBZEOSA-N
MW622.85 g/mol
LogP4.94
Rot. Bonds18

About 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 11549051) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID11549051
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Name1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIInChI=1S/C36H54N4O5/c1-8-18-40(19-9-2)36(45)29-17-13-16-28(22-29)34(43)38-30(20-24(3)4)31(41)21-26(7)33(42)39-32(25(5)6)35(44)37-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32,41H,8-9,18-21,23H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)/t26-,30+,31+,32+/m1/s1
InChIKeyLUQWTUMHHVQVET-IOUGBZEOSA-N
XLogP4.94
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,5S)-5-[(3S,4S)-N-[(1S)-1-carbamoyl-2-methylpropyl]-5-(3,5-difluorophenyl)-4-{[3-(dipropylcarbamoyl)phenyl]formamido}-3-hydroxypentanamide]cyclohexane-1,3-dicarboxylic acid
CID 11181771
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 11549051) is 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1.
What is the InChIKey of 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is LUQWTUMHHVQVET-IOUGBZEOSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-8-18-40(19-9-2)36(45)29-17-13-16-28(22-29)34(43)38-30(20-24(3)4)31(41)21-26(7)33(42)39-32(25(5)6)35(44)37-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32,41H,8-9,18-21,23H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)/t26-,30+,31+,32+/m1/s1.
What are the key properties of 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 622.85 g/mol, XLogP of 4.94, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11549051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).