(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide

C31H46N6O7 — CID 167291386

IUPAC(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide
SMILESCCNC(=O)C(O)CC[C@H](NC(=O)[C@H]1COCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2CC(C)(C4)C3)c1=O
InChIInChI=1S/C31H46N6O7/c1-3-32-29(42)24(38)7-6-21(34-28(41)23-17-44-10-8-33-23)27(40)35-22-5-4-9-37(30(22)43)16-25(39)36-26-19-11-18-12-20(26)15-31(2,13-18)14-19/h4-5,9,18-21,23-24,26,33,38H,3,6-8,10-17H2,1-2H3,(H,32,42)(H,34,41)(H,35,40)(H,36,39)/t18?,19?,20?,21-,23+,24?,26?,31?/m0/s1
InChIKeyMRDJQGWLCKRHPJ-CARWBJKRSA-N
MW614.74 g/mol
LogP-0.13
Rot. Bonds12

About (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide

(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide (PubChem CID 167291386) has the molecular formula C31H46N6O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide.

Molecular Properties

Compound Name(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide
PubChem CID167291386
Molecular FormulaC31H46N6O7
Molecular Weight614.74 g/mol
Exact Mass614.34
IUPAC Name(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide
SMILESCCNC(=O)C(O)CC[C@H](NC(=O)[C@H]1COCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2CC(C)(C4)C3)c1=O
InChIInChI=1S/C31H46N6O7/c1-3-32-29(42)24(38)7-6-21(34-28(41)23-17-44-10-8-33-23)27(40)35-22-5-4-9-37(30(22)43)16-25(39)36-26-19-11-18-12-20(26)15-31(2,13-18)14-19/h4-5,9,18-21,23-24,26,33,38H,3,6-8,10-17H2,1-2H3,(H,32,42)(H,34,41)(H,35,40)(H,36,39)/t18?,19?,20?,21-,23+,24?,26?,31?/m0/s1
InChIKeyMRDJQGWLCKRHPJ-CARWBJKRSA-N
XLogP-0.13
TPSA179.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide with MolForge

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Related Compounds

(2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide
CID 166455348
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide
CID 167286101
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
CID 166455269
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide
CID 166455337
(5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
CID 167291484
(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide
CID 167291699
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide
CID 166455745
N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide
CID 167286054
methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate
CID 167290722
(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide
CID 167291432
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide
CID 166455341
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpyrazole-3-carbonyl)amino]-7-oxohept-2-enoate
CID 166454982

Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide?
The IUPAC name of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide (CID 167291386) is (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide.
What is the SMILES notation for (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide?
The canonical SMILES for (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide is CCNC(=O)C(O)CC[C@H](NC(=O)[C@H]1COCCN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2CC(C)(C4)C3)c1=O.
What is the InChIKey of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide?
The InChIKey is MRDJQGWLCKRHPJ-CARWBJKRSA-N. The full InChI is InChI=1S/C31H46N6O7/c1-3-32-29(42)24(38)7-6-21(34-28(41)23-17-44-10-8-33-23)27(40)35-22-5-4-9-37(30(22)43)16-25(39)36-26-19-11-18-12-20(26)15-31(2,13-18)14-19/h4-5,9,18-21,23-24,26,33,38H,3,6-8,10-17H2,1-2H3,(H,32,42)(H,34,41)(H,35,40)(H,36,39)/t18?,19?,20?,21-,23+,24?,26?,31?/m0/s1.
What are the key properties of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide?
(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide has a molecular weight of 614.74 g/mol, XLogP of -0.13, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide is sourced from PubChem (CID 167291386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).