(4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

C25H40N4O5 — CID 54632027

IUPAC(4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILESCCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C
InChIInChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22-/m1/s1
InChIKeyRUFIKNIWNRYTLQ-JBYIUTFZSA-N
MW476.62 g/mol
LogP3.35
Rot. Bonds6

About (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

(4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (PubChem CID 54632027) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

Molecular Properties

Compound Name(4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
PubChem CID54632027
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Name(4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILESCCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C
InChIInChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22-/m1/s1
InChIKeyRUFIKNIWNRYTLQ-JBYIUTFZSA-N
XLogP3.35
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54635949
(4S,7R,8R)-14-(cyclobutanecarbonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54635888
N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633207
N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633205
(4S,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54634188
N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54634283
1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea
CID 54634623
N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54636853
(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54636609
(4S,7S,8S)-15-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54635239
(4R,7R,8S)-15-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 134829321
2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54634301

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?
The IUPAC name of (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (CID 54632027) is (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.
What is the SMILES notation for (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?
The canonical SMILES for (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C.
What is the InChIKey of (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?
The InChIKey is RUFIKNIWNRYTLQ-JBYIUTFZSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22-/m1/s1.
What are the key properties of (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?
(4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is sourced from PubChem (CID 54632027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).