(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

C37H56N6O7 — CID 135092709

IUPAC(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C37H56N6O7/c1-24(2)22-30-34(46)40-31(23-26-9-13-29(50-5)14-10-26)37(49)41(4)25(3)33(45)38-17-7-19-42(18-6-8-32(44)39-30)36(48)28-15-20-43(21-16-28)35(47)27-11-12-27/h9-10,13-14,24-25,27-28,30-31H,6-8,11-12,15-23H2,1-5H3,(H,38,45)(H,39,44)(H,40,46)/t25-,30+,31-/m0/s1
InChIKeyOIRRKDABJZDNSJ-RVQNBHMFSA-N
MW696.89 g/mol
LogP1.88
Rot. Bonds7

About (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (PubChem CID 135092709) has the molecular formula C37H56N6O7 and a molecular weight of 696.89 g/mol. Its IUPAC name is (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

Molecular Properties

Compound Name(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
PubChem CID135092709
Molecular FormulaC37H56N6O7
Molecular Weight696.89 g/mol
Exact Mass696.42
IUPAC Name(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C37H56N6O7/c1-24(2)22-30-34(46)40-31(23-26-9-13-29(50-5)14-10-26)37(49)41(4)25(3)33(45)38-17-7-19-42(18-6-8-32(44)39-30)36(48)28-15-20-43(21-16-28)35(47)27-11-12-27/h9-10,13-14,24-25,27-28,30-31H,6-8,11-12,15-23H2,1-5H3,(H,38,45)(H,39,44)(H,40,46)/t25-,30+,31-/m0/s1
InChIKeyOIRRKDABJZDNSJ-RVQNBHMFSA-N
XLogP1.88
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.89
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone with MolForge

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Related Compounds

(2R,5S,8S)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-14-(oxane-4-carbonyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135095878
(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096050
trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135091301
trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099328
(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135103524
(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135106095
trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135105869
trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088117
trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107287
trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107866
formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile
CID 154917114
trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135096495

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The IUPAC name of (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (CID 135092709) is (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.
What is the SMILES notation for (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The canonical SMILES for (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.
What is the InChIKey of (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The InChIKey is OIRRKDABJZDNSJ-RVQNBHMFSA-N. The full InChI is InChI=1S/C37H56N6O7/c1-24(2)22-30-34(46)40-31(23-26-9-13-29(50-5)14-10-26)37(49)41(4)25(3)33(45)38-17-7-19-42(18-6-8-32(44)39-30)36(48)28-15-20-43(21-16-28)35(47)27-11-12-27/h9-10,13-14,24-25,27-28,30-31H,6-8,11-12,15-23H2,1-5H3,(H,38,45)(H,39,44)(H,40,46)/t25-,30+,31-/m0/s1.
What are the key properties of (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone has a molecular weight of 696.89 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is sourced from PubChem (CID 135092709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).