(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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

C40H58N4O8 — CID 11994813

IUPAC(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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
SMILESC#CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)NC(=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/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKeyZSVZJFSZXRBSGU-URWRVPRISA-N
MW722.92 g/mol
LogP3.65
Rot. Bonds9

About (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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 11994813) has the molecular formula C40H58N4O8 and a molecular weight of 722.92 g/mol. Its IUPAC name is (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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 CID11994813
Molecular FormulaC40H58N4O8
Molecular Weight722.92 g/mol
Exact Mass722.43
IUPAC Name(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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
SMILESC#CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)NC(=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/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKeyZSVZJFSZXRBSGU-URWRVPRISA-N
XLogP3.65
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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 11994813) is (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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 C#CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)NC(=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-dimethyl-13-pent-4-ynyl-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 ZSVZJFSZXRBSGU-URWRVPRISA-N. The full InChI is InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1.
What are the key properties of (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-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-dimethyl-13-pent-4-ynyl-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 722.92 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 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-dimethyl-13-pent-4-ynyl-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 11994813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).