3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide

C29H48N4O5 — CID 16659063

IUPAC3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)c1
InChIInChI=1S/C29H48N4O5/c1-9-13-30-27(36)21-11-10-12-22(16-21)28(37)32-23(14-17(2)3)24(34)15-20(8)26(35)33-25(18(4)5)29(38)31-19(6)7/h10-12,16-20,23-25,34H,9,13-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37)(H,33,35)/t20-,23+,24+,25+/m1/s1
InChIKeyWXXWGBAVXVRCBV-OCFYOKIWSA-N
MW532.73 g/mol
LogP3.02
Rot. Bonds15

About 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide

3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide (PubChem CID 16659063) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide
PubChem CID16659063
Molecular FormulaC29H48N4O5
Molecular Weight532.73 g/mol
Exact Mass532.36
IUPAC Name3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)c1
InChIInChI=1S/C29H48N4O5/c1-9-13-30-27(36)21-11-10-12-22(16-21)28(37)32-23(14-17(2)3)24(34)15-20(8)26(35)33-25(18(4)5)29(38)31-19(6)7/h10-12,16-20,23-25,34H,9,13-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37)(H,33,35)/t20-,23+,24+,25+/m1/s1
InChIKeyWXXWGBAVXVRCBV-OCFYOKIWSA-N
XLogP3.02
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

Skf 107457
CID 444196
Mmi-175
CID 449218
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
(2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S,12E)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadec-12-en-7-yl]formamido}octanamide
CID 6918820
6-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-2-ethyl-4-hydroxyhexanamido]hexanoic acid
CID 10189477
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
tert-butyl N-[(1S)-1-{[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylpropyl]carbamate
CID 11083054
tert-butyl N-[(1S)-1-{[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylpropyl]carbamate
CID 11146809
3-N-[(1R,3S,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11657376

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide (CID 16659063) is 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)c1.
What is the InChIKey of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is WXXWGBAVXVRCBV-OCFYOKIWSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-9-13-30-27(36)21-11-10-12-22(16-21)28(37)32-23(14-17(2)3)24(34)15-20(8)26(35)33-25(18(4)5)29(38)31-19(6)7/h10-12,16-20,23-25,34H,9,13-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37)(H,33,35)/t20-,23+,24+,25+/m1/s1.
What are the key properties of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide?
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 532.73 g/mol, XLogP of 3.02, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-1-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 16659063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).