(3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

C33H50N4O6 — CID 57392123

IUPAC(3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C
InChIInChI=1S/C33H50N4O6/c1-7-9-11-17-25-22(4)33(42)43-28(21(3)8-2)32(41)37-19-14-18-26(37)31(40)36(6)27(20-24-15-12-10-13-16-24)30(39)34-23(5)29(38)35-25/h10,12-13,15-16,21-23,25-28H,7-9,11,14,17-20H2,1-6H3,(H,34,39)(H,35,38)/t21-,22+,23-,25+,26-,27+,28-/m0/s1
InChIKeyJLTRPFNFKJZRBM-RQOKZZPKSA-N
MW598.79 g/mol
LogP3.22
Rot. Bonds8

About (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

(3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (PubChem CID 57392123) has the molecular formula C33H50N4O6 and a molecular weight of 598.79 g/mol. Its IUPAC name is (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

Molecular Properties

Compound Name(3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
PubChem CID57392123
Molecular FormulaC33H50N4O6
Molecular Weight598.79 g/mol
Exact Mass598.37
IUPAC Name(3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C
InChIInChI=1S/C33H50N4O6/c1-7-9-11-17-25-22(4)33(42)43-28(21(3)8-2)32(41)37-19-14-18-26(37)31(40)36(6)27(20-24-15-12-10-13-16-24)30(39)34-23(5)29(38)35-25/h10,12-13,15-16,21-23,25-28H,7-9,11,14,17-20H2,1-6H3,(H,34,39)(H,35,38)/t21-,22+,23-,25+,26-,27+,28-/m0/s1
InChIKeyJLTRPFNFKJZRBM-RQOKZZPKSA-N
XLogP3.22
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The IUPAC name of (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (CID 57392123) is (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.
What is the SMILES notation for (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The canonical SMILES for (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is CCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C.
What is the InChIKey of (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The InChIKey is JLTRPFNFKJZRBM-RQOKZZPKSA-N. The full InChI is InChI=1S/C33H50N4O6/c1-7-9-11-17-25-22(4)33(42)43-28(21(3)8-2)32(41)37-19-14-18-26(37)31(40)36(6)27(20-24-15-12-10-13-16-24)30(39)34-23(5)29(38)35-25/h10,12-13,15-16,21-23,25-28H,7-9,11,14,17-20H2,1-6H3,(H,34,39)(H,35,38)/t21-,22+,23-,25+,26-,27+,28-/m0/s1.
What are the key properties of (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
(3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone has a molecular weight of 598.79 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is sourced from PubChem (CID 57392123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).