(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C43H57N5O6 — CID 52945431

IUPAC(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]([C@@H](OCc2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C43H57N5O6/c1-27(2)23-33-39(49)44-34(25-30-17-11-8-12-18-30)40(50)47-36(38(32-21-15-10-16-22-32)54-26-31-19-13-9-14-20-31)41(51)46-35(24-28(3)4)43(53)48(7)37(29(5)6)42(52)45-33/h8-22,27-29,33-38H,23-26H2,1-7H3,(H,44,49)(H,45,52)(H,46,51)(H,47,50)/t33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyBQBGCEJLFHWDKY-BAWVVKEJSA-N
MW739.96 g/mol
LogP4.72
Rot. Bonds12

About (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 52945431) has the molecular formula C43H57N5O6 and a molecular weight of 739.96 g/mol. Its IUPAC name is (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID52945431
Molecular FormulaC43H57N5O6
Molecular Weight739.96 g/mol
Exact Mass739.43
IUPAC Name(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]([C@@H](OCc2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C43H57N5O6/c1-27(2)23-33-39(49)44-34(25-30-17-11-8-12-18-30)40(50)47-36(38(32-21-15-10-16-22-32)54-26-31-19-13-9-14-20-31)41(51)46-35(24-28(3)4)43(53)48(7)37(29(5)6)42(52)45-33/h8-22,27-29,33-38H,23-26H2,1-7H3,(H,44,49)(H,45,52)(H,46,51)(H,47,50)/t33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyBQBGCEJLFHWDKY-BAWVVKEJSA-N
XLogP4.72
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.96
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(3R,6R,9R,12S,15S)-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-9-[(R)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71457523
(3R,6R,9R,12S,15S)-9-benzhydryl-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 118709211
(3R,6S,9S,12S,15R)-9-benzyl-3-(hydroxymethyl)-1-methyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019560
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3R,6R,9R,12R,15R)-3-benzyl-1,7-dimethyl-6,12-bis(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25016987
(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25017523
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 118709217
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 45482602

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 52945431) is (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](OCc2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is BQBGCEJLFHWDKY-BAWVVKEJSA-N. The full InChI is InChI=1S/C43H57N5O6/c1-27(2)23-33-39(49)44-34(25-30-17-11-8-12-18-30)40(50)47-36(38(32-21-15-10-16-22-32)54-26-31-19-13-9-14-20-31)41(51)46-35(24-28(3)4)43(53)48(7)37(29(5)6)42(52)45-33/h8-22,27-29,33-38H,23-26H2,1-7H3,(H,44,49)(H,45,52)(H,46,51)(H,47,50)/t33-,34-,35+,36+,37+,38+/m1/s1.
What are the key properties of (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 739.96 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 52945431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).