N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide

C28H35N3O7 — CID 123579404

IUPACN-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide
SMILESCC1OC(O)C(C2CC2)NC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ccccc1O
InChIInChI=1S/C28H35N3O7/c1-15-24(33)20(14-17-8-4-3-5-9-17)29-27(36)22(30-26(35)19-10-6-7-11-21(19)32)16(2)38-28(37)23(18-12-13-18)31-25(15)34/h3-11,15-16,18,20,22-24,28,32-33,37H,12-14H2,1-2H3,(H,29,36)(H,30,35)(H,31,34)
InChIKeyARWMLDQGKOZTBA-UHFFFAOYSA-N
MW525.60 g/mol
LogP0.85
Rot. Bonds5

About N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide

N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide (PubChem CID 123579404) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide
PubChem CID123579404
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC NameN-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide
SMILESCC1OC(O)C(C2CC2)NC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ccccc1O
InChIInChI=1S/C28H35N3O7/c1-15-24(33)20(14-17-8-4-3-5-9-17)29-27(36)22(30-26(35)19-10-6-7-11-21(19)32)16(2)38-28(37)23(18-12-13-18)31-25(15)34/h3-11,15-16,18,20,22-24,28,32-33,37H,12-14H2,1-2H3,(H,29,36)(H,30,35)(H,31,34)
InChIKeyARWMLDQGKOZTBA-UHFFFAOYSA-N
XLogP0.85
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
CID 118347262
N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 73426472
N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
CID 90057210
N-[(6R,7S,8S,11S,12R)-8-benzyl-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 90057209
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 118351071
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 118351190
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 90057212
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
CID 118347144
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
CID 118347270
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 73426574
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 118351102
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
CID 90057094

Frequently Asked Questions

What is the IUPAC name of N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide?
The IUPAC name of N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide (CID 123579404) is N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide.
What is the SMILES notation for N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide?
The canonical SMILES for N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide is CC1OC(O)C(C2CC2)NC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ccccc1O.
What is the InChIKey of N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide?
The InChIKey is ARWMLDQGKOZTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-15-24(33)20(14-17-8-4-3-5-9-17)29-27(36)22(30-26(35)19-10-6-7-11-21(19)32)16(2)38-28(37)23(18-12-13-18)31-25(15)34/h3-11,15-16,18,20,22-24,28,32-33,37H,12-14H2,1-2H3,(H,29,36)(H,30,35)(H,31,34).
What are the key properties of N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide?
N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide has a molecular weight of 525.60 g/mol, XLogP of 0.85, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide is sourced from PubChem (CID 123579404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).