(3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C37H58N6O6 — CID 11039712

IUPAC(3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyQVOWLQGIVUTHGK-ZAFXZDQFSA-N
MW682.91 g/mol
LogP2.45
Rot. Bonds9

About (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 11039712) has the molecular formula C37H58N6O6 and a molecular weight of 682.91 g/mol. Its IUPAC name is (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID11039712
Molecular FormulaC37H58N6O6
Molecular Weight682.91 g/mol
Exact Mass682.44
IUPAC Name(3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyQVOWLQGIVUTHGK-ZAFXZDQFSA-N
XLogP2.45
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.91
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The IUPAC name of (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 11039712) is (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is QVOWLQGIVUTHGK-ZAFXZDQFSA-N. The full InChI is InChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t26-,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
(3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 682.91 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12R,15S,18S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 11039712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).