(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone

C30H43N3O7 — CID 10918719

IUPAC(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
SMILESC/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)OC1=O
InChIInChI=1S/C30H43N3O7/c1-8-21-29(37)40-24(16-20-12-10-9-11-13-20)30(38)39-23(15-18(4)5)27(35)32-22(14-17(2)3)26(34)33-25(19(6)7)28(36)31-21/h8-13,17-19,22-25H,14-16H2,1-7H3,(H,31,36)(H,32,35)(H,33,34)/b21-8+/t22-,23+,24+,25+/m1/s1
InChIKeyCFTIBXPRNRXQEG-TYHNAPLMSA-N
MW557.69 g/mol
LogP2.80
Rot. Bonds7

About (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone

(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 10918719) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID10918719
Molecular FormulaC30H43N3O7
Molecular Weight557.69 g/mol
Exact Mass557.31
IUPAC Name(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
SMILESC/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)OC1=O
InChIInChI=1S/C30H43N3O7/c1-8-21-29(37)40-24(16-20-12-10-9-11-13-20)30(38)39-23(15-18(4)5)27(35)32-22(14-17(2)3)26(34)33-25(19(6)7)28(36)31-21/h8-13,17-19,22-25H,14-16H2,1-7H3,(H,31,36)(H,32,35)(H,33,34)/b21-8+/t22-,23+,24+,25+/m1/s1
InChIKeyCFTIBXPRNRXQEG-TYHNAPLMSA-N
XLogP2.80
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone (CID 10918719) is (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone is C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)OC1=O.
What is the InChIKey of (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is CFTIBXPRNRXQEG-TYHNAPLMSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-8-21-29(37)40-24(16-20-12-10-9-11-13-20)30(38)39-23(15-18(4)5)27(35)32-22(14-17(2)3)26(34)33-25(19(6)7)28(36)31-21/h8-13,17-19,22-25H,14-16H2,1-7H3,(H,31,36)(H,32,35)(H,33,34)/b21-8+/t22-,23+,24+,25+/m1/s1.
What are the key properties of (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 557.69 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 10918719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).