(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

C41H64N4O8 — CID 139589991

IUPAC(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILESCCCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
InChIInChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1
InChIKeyXLHASFYAUGQJAG-YYUBPKKPSA-N
MW740.98 g/mol
LogP4.77
Rot. Bonds10

About (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 139589991) has the molecular formula C41H64N4O8 and a molecular weight of 740.98 g/mol. Its IUPAC name is (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

Molecular Properties

Compound Name(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
PubChem CID139589991
Molecular FormulaC41H64N4O8
Molecular Weight740.98 g/mol
Exact Mass740.47
IUPAC Name(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILESCCCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
InChIInChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1
InChIKeyXLHASFYAUGQJAG-YYUBPKKPSA-N
XLogP4.77
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.98
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
The IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 139589991) is (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.
What is the SMILES notation for (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
The canonical SMILES for (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is CCCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C.
What is the InChIKey of (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
The InChIKey is XLHASFYAUGQJAG-YYUBPKKPSA-N. The full InChI is InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1.
What are the key properties of (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone has a molecular weight of 740.98 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is sourced from PubChem (CID 139589991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).