N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

C27H35N5O8 — CID 144587375

IUPACN-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCCC(C)C1NC(=O)[C@H](OC)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C27H35N5O8/c1-5-14(2)19-27(38)40-15(3)20(32-25(36)21-18(33)9-7-11-29-21)24(35)30-17(12-16-8-6-10-28-13-16)22(34)23(39-4)26(37)31-19/h6-11,13-15,17,19-20,22-23,33-34H,5,12H2,1-4H3,(H,30,35)(H,31,37)(H,32,36)/t14?,15-,17+,19?,20+,22-,23-/m1/s1
InChIKeyBHSYJNYIVLWRGN-ZVIOHQQNSA-N
MW557.60 g/mol
LogP-0.14
Rot. Bonds7

About N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 144587375) has the molecular formula C27H35N5O8 and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID144587375
Molecular FormulaC27H35N5O8
Molecular Weight557.60 g/mol
Exact Mass557.25
IUPAC NameN-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCCC(C)C1NC(=O)[C@H](OC)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C27H35N5O8/c1-5-14(2)19-27(38)40-15(3)20(32-25(36)21-18(33)9-7-11-29-21)24(35)30-17(12-16-8-6-10-28-13-16)22(34)23(39-4)26(37)31-19/h6-11,13-15,17,19-20,22-23,33-34H,5,12H2,1-4H3,(H,30,35)(H,31,37)(H,32,36)/t14?,15-,17+,19?,20+,22-,23-/m1/s1
InChIKeyBHSYJNYIVLWRGN-ZVIOHQQNSA-N
XLogP-0.14
TPSA189.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[(3R,6R,7S,8S,11S,12R)-3-[(2R)-butan-2-yl]-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 155522985
N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 123232809
N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 158080246
N-[5,7-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,10-dioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 123487917
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427062
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 118351032
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
CID 73426886
N-[(3R,4S,5S,8S,9S)-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-5-(pyridin-3-ylmethyl)-1-oxa-6-azacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347170
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427064
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-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 123705390
N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide
CID 123423651

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 144587375) is N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is CCC(C)C1NC(=O)[C@H](OC)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is BHSYJNYIVLWRGN-ZVIOHQQNSA-N. The full InChI is InChI=1S/C27H35N5O8/c1-5-14(2)19-27(38)40-15(3)20(32-25(36)21-18(33)9-7-11-29-21)24(35)30-17(12-16-8-6-10-28-13-16)22(34)23(39-4)26(37)31-19/h6-11,13-15,17,19-20,22-23,33-34H,5,12H2,1-4H3,(H,30,35)(H,31,37)(H,32,36)/t14?,15-,17+,19?,20+,22-,23-/m1/s1.
What are the key properties of N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 557.60 g/mol, XLogP of -0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 144587375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).