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

C35H48N4O6 — CID 122178975

IUPAC(3S,6S,9S,12S,15S)-3,6-dibenzyl-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]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H48N4O6/c1-21(2)17-26-31(40)36-27(19-24-13-9-7-10-14-24)32(41)38-28(20-25-15-11-8-12-16-25)35(44)45-29(18-22(3)4)33(42)39-30(23(5)6)34(43)37-26/h7-16,21-23,26-30H,17-20H2,1-6H3,(H,36,40)(H,37,43)(H,38,41)(H,39,42)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyMYXGRELDMLDHFS-IIZANFQQSA-N
MW620.79 g/mol
LogP3.08
Rot. Bonds9

About (3S,6S,9S,12S,15S)-3,6-dibenzyl-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-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 122178975) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3,6-dibenzyl-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-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID122178975
Molecular FormulaC35H48N4O6
Molecular Weight620.79 g/mol
Exact Mass620.36
IUPAC Name(3S,6S,9S,12S,15S)-3,6-dibenzyl-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]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H48N4O6/c1-21(2)17-26-31(40)36-27(19-24-13-9-7-10-14-24)32(41)38-28(20-25-15-11-8-12-16-25)35(44)45-29(18-22(3)4)33(42)39-30(23(5)6)34(43)37-26/h7-16,21-23,26-30H,17-20H2,1-6H3,(H,36,40)(H,37,43)(H,38,41)(H,39,42)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyMYXGRELDMLDHFS-IIZANFQQSA-N
XLogP3.08
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.79
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,12S,15S)-3,6-dibenzyl-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-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-9,15-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (CID 122178975) is (3S,6S,9S,12S,15S)-3,6-dibenzyl-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-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-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]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-3,6-dibenzyl-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 MYXGRELDMLDHFS-IIZANFQQSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-21(2)17-26-31(40)36-27(19-24-13-9-7-10-14-24)32(41)38-28(20-25-15-11-8-12-16-25)35(44)45-29(18-22(3)4)33(42)39-30(23(5)6)34(43)37-26/h7-16,21-23,26-30H,17-20H2,1-6H3,(H,36,40)(H,37,43)(H,38,41)(H,39,42)/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3,6-dibenzyl-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-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 620.79 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 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-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 122178975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).