(3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone

C36H50N4O6 — CID 122178974

IUPAC(3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H50N4O6/c1-22(2)18-29-33(42)37-27(20-25-14-10-8-11-15-25)32(41)38-28(21-26-16-12-9-13-17-26)36(45)46-30(19-23(3)4)34(43)39-31(24(5)6)35(44)40(29)7/h8-17,22-24,27-31H,18-21H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t27-,28-,29-,30-,31-/m0/s1
InChIKeyBQNADOPEWBCMKM-QKUYTOGTSA-N
MW634.82 g/mol
LogP3.43
Rot. Bonds9

About (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 122178974) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID122178974
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Name(3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H50N4O6/c1-22(2)18-29-33(42)37-27(20-25-14-10-8-11-15-25)32(41)38-28(21-26-16-12-9-13-17-26)36(45)46-30(19-23(3)4)34(43)39-31(24(5)6)35(44)40(29)7/h8-17,22-24,27-31H,18-21H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t27-,28-,29-,30-,31-/m0/s1
InChIKeyBQNADOPEWBCMKM-QKUYTOGTSA-N
XLogP3.43
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.82
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (CID 122178974) is (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is BQNADOPEWBCMKM-QKUYTOGTSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-22(2)18-29-33(42)37-27(20-25-14-10-8-11-15-25)32(41)38-28(21-26-16-12-9-13-17-26)36(45)46-30(19-23(3)4)34(43)39-31(24(5)6)35(44)40(29)7/h8-17,22-24,27-31H,18-21H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 634.82 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-3,6-dibenzyl-10-methyl-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 122178974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).