N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide

C29H37N5O6 — CID 144587433

IUPACN-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC=C[C@H]1C(=O)NC(C(C)CC)C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@H]1O
InChIInChI=1S/C29H37N5O6/c1-5-16(3)23-28(39)31-17(4)24(34-27(38)20-11-7-8-12-22(20)35)29(40)32-21(14-18-10-9-13-30-15-18)25(36)19(6-2)26(37)33-23/h6-13,15-17,19,21,23-25,35-36H,2,5,14H2,1,3-4H3,(H,31,39)(H,32,40)(H,33,37)(H,34,38)/t16?,17-,19-,21+,23?,24+,25+/m1/s1
InChIKeyKTRRBCXDMDVPSC-JLEDJZITSA-N
MW551.64 g/mol
LogP0.83
Rot. Bonds7

About N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 144587433) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID144587433
Molecular FormulaC29H37N5O6
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC=C[C@H]1C(=O)NC(C(C)CC)C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@H]1O
InChIInChI=1S/C29H37N5O6/c1-5-16(3)23-28(39)31-17(4)24(34-27(38)20-11-7-8-12-22(20)35)29(40)32-21(14-18-10-9-13-30-15-18)25(36)19(6-2)26(37)33-23/h6-13,15-17,19,21,23-25,35-36H,2,5,14H2,1,3-4H3,(H,31,39)(H,32,40)(H,33,37)(H,34,38)/t16?,17-,19-,21+,23?,24+,25+/m1/s1
InChIKeyKTRRBCXDMDVPSC-JLEDJZITSA-N
XLogP0.83
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-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)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (CID 144587433) is N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is C=C[C@H]1C(=O)NC(C(C)CC)C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@H]1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is KTRRBCXDMDVPSC-JLEDJZITSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-5-16(3)23-28(39)31-17(4)24(34-27(38)20-11-7-8-12-22(20)35)29(40)32-21(14-18-10-9-13-30-15-18)25(36)19(6-2)26(37)33-23/h6-13,15-17,19,21,23-25,35-36H,2,5,14H2,1,3-4H3,(H,31,39)(H,32,40)(H,33,37)(H,34,38)/t16?,17-,19-,21+,23?,24+,25+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 551.64 g/mol, XLogP of 0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 144587433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).