N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide

C29H36N2O8 — CID 90057206

IUPACN-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESCCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H36N2O8/c1-5-16(2)25-29(37)38-18(4)23(31-26(34)20-13-9-10-14-22(20)32)27(35)30-21(15-19-11-7-6-8-12-19)24(33)17(3)28(36)39-25/h6-14,16-18,21,23-25,32-33H,5,15H2,1-4H3,(H,30,35)(H,31,34)/t16?,17-,18-,21+,23+,24+,25?/m1/s1
InChIKeyDDENVSYUFWUYII-NLURKUCMSA-N
MW540.61 g/mol
LogP2.12
Rot. Bonds6

About N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 90057206) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID90057206
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC NameN-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESCCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H36N2O8/c1-5-16(2)25-29(37)38-18(4)23(31-26(34)20-13-9-10-14-22(20)32)27(35)30-21(15-19-11-7-6-8-12-19)24(33)17(3)28(36)39-25/h6-14,16-18,21,23-25,32-33H,5,15H2,1-4H3,(H,30,35)(H,31,34)/t16?,17-,18-,21+,23+,24+,25?/m1/s1
InChIKeyDDENVSYUFWUYII-NLURKUCMSA-N
XLogP2.12
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (CID 90057206) is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is CCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is DDENVSYUFWUYII-NLURKUCMSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-5-16(2)25-29(37)38-18(4)23(31-26(34)20-13-9-10-14-22(20)32)27(35)30-21(15-19-11-7-6-8-12-19)24(33)17(3)28(36)39-25/h6-14,16-18,21,23-25,32-33H,5,15H2,1-4H3,(H,30,35)(H,31,34)/t16?,17-,18-,21+,23+,24+,25?/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 540.61 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 90057206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).