(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone

C35H49N5O6 — CID 134957975

IUPAC(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC1=O
InChIInChI=1S/C35H49N5O6/c1-22(2)30-33(44)36-19-11-14-29(41)37-28(21-24-12-9-8-10-13-24)34(45)40(7)23(3)31(42)38-27(32(43)39-30)20-25-15-17-26(18-16-25)46-35(4,5)6/h8-10,12-13,15-18,22-23,27-28,30H,11,14,19-21H2,1-7H3,(H,36,44)(H,37,41)(H,38,42)(H,39,43)/t23-,27-,28-,30-/m0/s1
InChIKeyMILLEIKIBAXFMF-ZQLNIIGMSA-N
MW635.81 g/mol
LogP2.52
Rot. Bonds6

About (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone (PubChem CID 134957975) has the molecular formula C35H49N5O6 and a molecular weight of 635.81 g/mol. Its IUPAC name is (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
PubChem CID134957975
Molecular FormulaC35H49N5O6
Molecular Weight635.81 g/mol
Exact Mass635.37
IUPAC Name(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC1=O
InChIInChI=1S/C35H49N5O6/c1-22(2)30-33(44)36-19-11-14-29(41)37-28(21-24-12-9-8-10-13-24)34(45)40(7)23(3)31(42)38-27(32(43)39-30)20-25-15-17-26(18-16-25)46-35(4,5)6/h8-10,12-13,15-18,22-23,27-28,30H,11,14,19-21H2,1-7H3,(H,36,44)(H,37,41)(H,38,42)(H,39,43)/t23-,27-,28-,30-/m0/s1
InChIKeyMILLEIKIBAXFMF-ZQLNIIGMSA-N
XLogP2.52
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.81
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone
CID 160765375
(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
CID 134958891
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
CID 135091534
(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-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135105869
(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
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10350241
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone (CID 134957975) is (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC1=O.
What is the InChIKey of (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone?
The InChIKey is MILLEIKIBAXFMF-ZQLNIIGMSA-N. The full InChI is InChI=1S/C35H49N5O6/c1-22(2)30-33(44)36-19-11-14-29(41)37-28(21-24-12-9-8-10-13-24)34(45)40(7)23(3)31(42)38-27(32(43)39-30)20-25-15-17-26(18-16-25)46-35(4,5)6/h8-10,12-13,15-18,22-23,27-28,30H,11,14,19-21H2,1-7H3,(H,36,44)(H,37,41)(H,38,42)(H,39,43)/t23-,27-,28-,30-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone has a molecular weight of 635.81 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 134957975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).