3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate

C51H64N6O8 — CID 159338675

IUPAC3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[C@@H]2CC[C@@H](C(=O)N[C@@H](C)C(=O)CCc3ccc(N)nc3C)C2)c1.Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C26H33N3O4.C25H31N3O4/c1-16-20(10-12-24(27)28-16)9-11-23(30)17(2)29-25(31)21-8-7-19(14-21)13-18-5-4-6-22(15-18)26(32)33-3;1-15-19(9-11-23(26)27-15)8-10-22(29)16(2)28-24(30)20-7-6-18(13-20)12-17-4-3-5-21(14-17)25(31)32/h4-6,10,12,15,17,19,21H,7-9,11,13-14H2,1-3H3,(H2,27,28)(H,29,31);3-5,9,11,14,16,18,20H,6-8,10,12-13H2,1-2H3,(H2,26,27)(H,28,30)(H,31,32)/t17-,19-,21+;16-,18-,20+/m00/s1
InChIKeyLFWDAQSXXRQPAT-KTPCYCLBSA-N
MW889.11 g/mol
LogP6.76
Rot. Bonds18

About 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate

3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate (PubChem CID 159338675) has the molecular formula C51H64N6O8 and a molecular weight of 889.11 g/mol. Its IUPAC name is 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate.

Molecular Properties

Compound Name3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate
PubChem CID159338675
Molecular FormulaC51H64N6O8
Molecular Weight889.11 g/mol
Exact Mass888.48
IUPAC Name3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[C@@H]2CC[C@@H](C(=O)N[C@@H](C)C(=O)CCc3ccc(N)nc3C)C2)c1.Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C26H33N3O4.C25H31N3O4/c1-16-20(10-12-24(27)28-16)9-11-23(30)17(2)29-25(31)21-8-7-19(14-21)13-18-5-4-6-22(15-18)26(32)33-3;1-15-19(9-11-23(26)27-15)8-10-22(29)16(2)28-24(30)20-7-6-18(13-20)12-17-4-3-5-21(14-17)25(31)32/h4-6,10,12,15,17,19,21H,7-9,11,13-14H2,1-3H3,(H2,27,28)(H,29,31);3-5,9,11,14,16,18,20H,6-8,10,12-13H2,1-2H3,(H2,26,27)(H,28,30)(H,31,32)/t17-,19-,21+;16-,18-,20+/m00/s1
InChIKeyLFWDAQSXXRQPAT-KTPCYCLBSA-N
XLogP6.76
TPSA233.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate?
The IUPAC name of 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate (CID 159338675) is 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate.
What is the SMILES notation for 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate?
The canonical SMILES for 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate is COC(=O)c1cccc(C[C@@H]2CC[C@@H](C(=O)N[C@@H](C)C(=O)CCc3ccc(N)nc3C)C2)c1.Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate?
The InChIKey is LFWDAQSXXRQPAT-KTPCYCLBSA-N. The full InChI is InChI=1S/C26H33N3O4.C25H31N3O4/c1-16-20(10-12-24(27)28-16)9-11-23(30)17(2)29-25(31)21-8-7-19(14-21)13-18-5-4-6-22(15-18)26(32)33-3;1-15-19(9-11-23(26)27-15)8-10-22(29)16(2)28-24(30)20-7-6-18(13-20)12-17-4-3-5-21(14-17)25(31)32/h4-6,10,12,15,17,19,21H,7-9,11,13-14H2,1-3H3,(H2,27,28)(H,29,31);3-5,9,11,14,16,18,20H,6-8,10,12-13H2,1-2H3,(H2,26,27)(H,28,30)(H,31,32)/t17-,19-,21+;16-,18-,20+/m00/s1.
What are the key properties of 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate?
3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate has a molecular weight of 889.11 g/mol, XLogP of 6.76, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoic acid;methyl 3-[[(1R,3R)-3-[[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]benzoate is sourced from PubChem (CID 159338675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).