(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C51H62F3N5O8 — CID 146183018

IUPAC(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1cccc(C(F)(F)F)c1-c1cncc([C@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cccc(C(C)(C)C)c2)n2ccccc2=O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1
InChIInChI=1S/C51H62F3N5O8/c1-31(2)22-41(58-20-10-8-18-43(58)60)48(65)57-40(35-24-36(29-55-28-35)47-33(4)14-12-17-38(47)51(52,53)54)27-46(64)67-30-32(3)23-42(59-21-11-9-19-44(59)61)49(66)56-39(26-45(62)63)34-15-13-16-37(25-34)50(5,6)7/h9,11-17,19,21,24-25,28-29,31-32,39-42H,8,10,18,20,22-23,26-27,30H2,1-7H3,(H,56,66)(H,57,65)(H,62,63)/t32?,39-,40-,41?,42?/m0/s1
InChIKeyNSBQCZAJTZKDIA-AWSWJXLXSA-N
MW930.08 g/mol
LogP8.65
Rot. Bonds19

About (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146183018) has the molecular formula C51H62F3N5O8 and a molecular weight of 930.08 g/mol. Its IUPAC name is (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID146183018
Molecular FormulaC51H62F3N5O8
Molecular Weight930.08 g/mol
Exact Mass929.46
IUPAC Name(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1cccc(C(F)(F)F)c1-c1cncc([C@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cccc(C(C)(C)C)c2)n2ccccc2=O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1
InChIInChI=1S/C51H62F3N5O8/c1-31(2)22-41(58-20-10-8-18-43(58)60)48(65)57-40(35-24-36(29-55-28-35)47-33(4)14-12-17-38(47)51(52,53)54)27-46(64)67-30-32(3)23-42(59-21-11-9-19-44(59)61)49(66)56-39(26-45(62)63)34-15-13-16-37(25-34)50(5,6)7/h9,11-17,19,21,24-25,28-29,31-32,39-42H,8,10,18,20,22-23,26-27,30H2,1-7H3,(H,56,66)(H,57,65)(H,62,63)/t32?,39-,40-,41?,42?/m0/s1
InChIKeyNSBQCZAJTZKDIA-AWSWJXLXSA-N
XLogP8.65
TPSA177.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.08
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146183018) is (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1cccc(C(F)(F)F)c1-c1cncc([C@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cccc(C(C)(C)C)c2)n2ccccc2=O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1.
What is the InChIKey of (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is NSBQCZAJTZKDIA-AWSWJXLXSA-N. The full InChI is InChI=1S/C51H62F3N5O8/c1-31(2)22-41(58-20-10-8-18-43(58)60)48(65)57-40(35-24-36(29-55-28-35)47-33(4)14-12-17-38(47)51(52,53)54)27-46(64)67-30-32(3)23-42(59-21-11-9-19-44(59)61)49(66)56-39(26-45(62)63)34-15-13-16-37(25-34)50(5,6)7/h9,11-17,19,21,24-25,28-29,31-32,39-42H,8,10,18,20,22-23,26-27,30H2,1-7H3,(H,56,66)(H,57,65)(H,62,63)/t32?,39-,40-,41?,42?/m0/s1.
What are the key properties of (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 930.08 g/mol, XLogP of 8.65, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146183018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).