cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid

C38H50F2N4O9 — CID 11181771

IUPACcis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)NC2C[C@@H](C(=O)O)C[C@@H](C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C38H50F2N4O9/c1-5-10-44(11-6-2)36(49)24-9-7-8-23(15-24)34(47)42-30(14-22-12-27(39)19-28(40)13-22)31(45)20-32(46)43-33(21(3)4)35(48)41-29-17-25(37(50)51)16-26(18-29)38(52)53/h7-9,12-13,15,19,21,25-26,29-31,33,45H,5-6,10-11,14,16-18,20H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)(H,50,51)(H,52,53)/t25-,26+,29?,30-,31-,33-/m0/s1
InChIKeyUIRBVORWZZIYQQ-WCRPFSPUSA-N
MW744.83 g/mol
LogP3.53
Rot. Bonds18

About cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid

cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid (PubChem CID 11181771) has the molecular formula C38H50F2N4O9 and a molecular weight of 744.83 g/mol. Its IUPAC name is cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid
PubChem CID11181771
Molecular FormulaC38H50F2N4O9
Molecular Weight744.83 g/mol
Exact Mass744.35
IUPAC Namecis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)NC2C[C@@H](C(=O)O)C[C@@H](C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C38H50F2N4O9/c1-5-10-44(11-6-2)36(49)24-9-7-8-23(15-24)34(47)42-30(14-22-12-27(39)19-28(40)13-22)31(45)20-32(46)43-33(21(3)4)35(48)41-29-17-25(37(50)51)16-26(18-29)38(52)53/h7-9,12-13,15,19,21,25-26,29-31,33,45H,5-6,10-11,14,16-18,20H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)(H,50,51)(H,52,53)/t25-,26+,29?,30-,31-,33-/m0/s1
InChIKeyUIRBVORWZZIYQQ-WCRPFSPUSA-N
XLogP3.53
TPSA202.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid with MolForge

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Related Compounds

CID 6918716
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CID 9809811
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CID 10122007
CID 10122007
CID 10146138
CID 10146138
CID 10189477
CID 10189477
CID 10190146
CID 10190146
CID 10233530
CID 10233530
CID 10282270
CID 10282270
CID 10282555
CID 10282555
CID 10305107
CID 10305107
CID 10305242
CID 10305242
CID 11520033
CID 11520033

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid (CID 11181771) is cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)NC2C[C@@H](C(=O)O)C[C@@H](C(=O)O)C2)C(C)C)c1.
What is the InChIKey of cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid?
The InChIKey is UIRBVORWZZIYQQ-WCRPFSPUSA-N. The full InChI is InChI=1S/C38H50F2N4O9/c1-5-10-44(11-6-2)36(49)24-9-7-8-23(15-24)34(47)42-30(14-22-12-27(39)19-28(40)13-22)31(45)20-32(46)43-33(21(3)4)35(48)41-29-17-25(37(50)51)16-26(18-29)38(52)53/h7-9,12-13,15,19,21,25-26,29-31,33,45H,5-6,10-11,14,16-18,20H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)(H,50,51)(H,52,53)/t25-,26+,29?,30-,31-,33-/m0/s1.
What are the key properties of cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid?
cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid has a molecular weight of 744.83 g/mol, XLogP of 3.53, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 11181771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).