(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide

C45H64N6O6S — CID 14540348

IUPAC(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide
SMILESCN(C(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C45H64N6O6S/c1-50(37-16-6-3-7-17-37)43(54)27-35(26-34-15-10-14-33-13-8-9-18-38(33)34)44(55)49-40(28-36-30-58-31-47-36)45(56)48-39(25-32-11-4-2-5-12-32)41(52)29-42(53)46-19-20-51-21-23-57-24-22-51/h8-10,13-15,18,30-32,35,37,39-41,52H,2-7,11-12,16-17,19-29H2,1H3,(H,46,53)(H,48,56)(H,49,55)/t35-,39+,40+,41+/m1/s1
InChIKeyLUQVZCBJXNDWOD-ROMCXMQBSA-N
MW817.11 g/mol
LogP5.02
Rot. Bonds19

About (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide

(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide (PubChem CID 14540348) has the molecular formula C45H64N6O6S and a molecular weight of 817.11 g/mol. Its IUPAC name is (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide.

Molecular Properties

Compound Name(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide
PubChem CID14540348
Molecular FormulaC45H64N6O6S
Molecular Weight817.11 g/mol
Exact Mass816.46
IUPAC Name(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide
SMILESCN(C(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C45H64N6O6S/c1-50(37-16-6-3-7-17-37)43(54)27-35(26-34-15-10-14-33-13-8-9-18-38(33)34)44(55)49-40(28-36-30-58-31-47-36)45(56)48-39(25-32-11-4-2-5-12-32)41(52)29-42(53)46-19-20-51-21-23-57-24-22-51/h8-10,13-15,18,30-32,35,37,39-41,52H,2-7,11-12,16-17,19-29H2,1H3,(H,46,53)(H,48,56)(H,49,55)/t35-,39+,40+,41+/m1/s1
InChIKeyLUQVZCBJXNDWOD-ROMCXMQBSA-N
XLogP5.02
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.11
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide?
The IUPAC name of (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide (CID 14540348) is (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide.
What is the SMILES notation for (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide?
The canonical SMILES for (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide is CN(C(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide?
The InChIKey is LUQVZCBJXNDWOD-ROMCXMQBSA-N. The full InChI is InChI=1S/C45H64N6O6S/c1-50(37-16-6-3-7-17-37)43(54)27-35(26-34-15-10-14-33-13-8-9-18-38(33)34)44(55)49-40(28-36-30-58-31-47-36)45(56)48-39(25-32-11-4-2-5-12-32)41(52)29-42(53)46-19-20-51-21-23-57-24-22-51/h8-10,13-15,18,30-32,35,37,39-41,52H,2-7,11-12,16-17,19-29H2,1H3,(H,46,53)(H,48,56)(H,49,55)/t35-,39+,40+,41+/m1/s1.
What are the key properties of (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide?
(2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide has a molecular weight of 817.11 g/mol, XLogP of 5.02, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-cyclohexyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-2-(naphthalen-1-ylmethyl)butanediamide is sourced from PubChem (CID 14540348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).