(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

C33H51N3O7 — CID 163104059

IUPAC(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
SMILESCCCC[C@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)C1(C)C
InChIInChI=1S/C33H51N3O7/c1-9-11-17-25-33(6,7)32(41)35-27(22(5)10-2)31(40)43-28(21(3)4)30(39)36(8)24(20-23-15-13-12-14-16-23)29(38)34-19-18-26(37)42-25/h12-16,21-22,24-25,27-28H,9-11,17-20H2,1-8H3,(H,34,38)(H,35,41)/t22-,24+,25+,27-,28+/m0/s1
InChIKeyFVYRGNGQOQYISB-HAMHVEIISA-N
MW601.79 g/mol
LogP3.80
Rot. Bonds8

About (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone (PubChem CID 163104059) has the molecular formula C33H51N3O7 and a molecular weight of 601.79 g/mol. Its IUPAC name is (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone.

Molecular Properties

Compound Name(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
PubChem CID163104059
Molecular FormulaC33H51N3O7
Molecular Weight601.79 g/mol
Exact Mass601.37
IUPAC Name(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
SMILESCCCC[C@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)C1(C)C
InChIInChI=1S/C33H51N3O7/c1-9-11-17-25-33(6,7)32(41)35-27(22(5)10-2)31(40)43-28(21(3)4)30(39)36(8)24(20-23-15-13-12-14-16-23)29(38)34-19-18-26(37)42-25/h12-16,21-22,24-25,27-28H,9-11,17-20H2,1-8H3,(H,34,38)(H,35,41)/t22-,24+,25+,27-,28+/m0/s1
InChIKeyFVYRGNGQOQYISB-HAMHVEIISA-N
XLogP3.80
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
The IUPAC name of (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone (CID 163104059) is (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone.
What is the SMILES notation for (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
The canonical SMILES for (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone is CCCC[C@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)C1(C)C.
What is the InChIKey of (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
The InChIKey is FVYRGNGQOQYISB-HAMHVEIISA-N. The full InChI is InChI=1S/C33H51N3O7/c1-9-11-17-25-33(6,7)32(41)35-27(22(5)10-2)31(40)43-28(21(3)4)30(39)36(8)24(20-23-15-13-12-14-16-23)29(38)34-19-18-26(37)42-25/h12-16,21-22,24-25,27-28H,9-11,17-20H2,1-8H3,(H,34,38)(H,35,41)/t22-,24+,25+,27-,28+/m0/s1.
What are the key properties of (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone has a molecular weight of 601.79 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone is sourced from PubChem (CID 163104059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).