(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid

C32H52N2O7 — CID 145135013

IUPAC(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid
SMILESCCC(C)C([C@H](C)CCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C(C)C)[C@@H](CC(=O)O)OC
InChIInChI=1S/C32H52N2O7/c1-10-22(6)28(26(40-9)18-27(36)37)23(7)16-17-25(35)29(20(2)3)33-31(38)30(21(4)5)34(8)32(39)41-19-24-14-12-11-13-15-24/h11-15,20-23,26,28-30H,10,16-19H2,1-9H3,(H,33,38)(H,36,37)/t22?,23-,26-,28?,29+,30+/m1/s1
InChIKeyFXXGNPQYXPIULZ-LCIWUBJNSA-N
MW576.78 g/mol
LogP5.56
Rot. Bonds18

About (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid

(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid (PubChem CID 145135013) has the molecular formula C32H52N2O7 and a molecular weight of 576.78 g/mol. Its IUPAC name is (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid.

Molecular Properties

Compound Name(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid
PubChem CID145135013
Molecular FormulaC32H52N2O7
Molecular Weight576.78 g/mol
Exact Mass576.38
IUPAC Name(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid
SMILESCCC(C)C([C@H](C)CCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C(C)C)[C@@H](CC(=O)O)OC
InChIInChI=1S/C32H52N2O7/c1-10-22(6)28(26(40-9)18-27(36)37)23(7)16-17-25(35)29(20(2)3)33-31(38)30(21(4)5)34(8)32(39)41-19-24-14-12-11-13-15-24/h11-15,20-23,26,28-30H,10,16-19H2,1-9H3,(H,33,38)(H,36,37)/t22?,23-,26-,28?,29+,30+/m1/s1
InChIKeyFXXGNPQYXPIULZ-LCIWUBJNSA-N
XLogP5.56
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 142666003
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
CID 10788015
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819

Frequently Asked Questions

What is the IUPAC name of (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid?
The IUPAC name of (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid (CID 145135013) is (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid.
What is the SMILES notation for (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid?
The canonical SMILES for (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid is CCC(C)C([C@H](C)CCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C(C)C)[C@@H](CC(=O)O)OC.
What is the InChIKey of (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid?
The InChIKey is FXXGNPQYXPIULZ-LCIWUBJNSA-N. The full InChI is InChI=1S/C32H52N2O7/c1-10-22(6)28(26(40-9)18-27(36)37)23(7)16-17-25(35)29(20(2)3)33-31(38)30(21(4)5)34(8)32(39)41-19-24-14-12-11-13-15-24/h11-15,20-23,26,28-30H,10,16-19H2,1-9H3,(H,33,38)(H,36,37)/t22?,23-,26-,28?,29+,30+/m1/s1.
What are the key properties of (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid?
(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid has a molecular weight of 576.78 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid is sourced from PubChem (CID 145135013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).