N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide

C31H29N3O3 — CID 15973641

IUPACN-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)[C@@H]1C5
InChIInChI=1S/C31H29N3O3/c1-34-14-13-30-26-19-11-12-23(35)28(26)37-29(30)27-21(20-9-5-6-10-22(20)32-27)17-31(30,24(34)16-19)33-25(36)15-18-7-3-2-4-8-18/h2-12,24,29,32,35H,13-17H2,1H3,(H,33,36)/t24-,29-,30-,31+/m0/s1
InChIKeyKZCZLNDSDZJRFZ-QOTGBRPGSA-N
MW491.59 g/mol
LogP4.16
Rot. Bonds3

About N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide

N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide (PubChem CID 15973641) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide
PubChem CID15973641
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC NameN-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)[C@@H]1C5
InChIInChI=1S/C31H29N3O3/c1-34-14-13-30-26-19-11-12-23(35)28(26)37-29(30)27-21(20-9-5-6-10-22(20)32-27)17-31(30,24(34)16-19)33-25(36)15-18-7-3-2-4-8-18/h2-12,24,29,32,35H,13-17H2,1H3,(H,33,36)/t24-,29-,30-,31+/m0/s1
InChIKeyKZCZLNDSDZJRFZ-QOTGBRPGSA-N
XLogP4.16
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2S,13R)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]pentanamide
CID 71456258
N-[(1R,2S,13R,21R)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]heptanamide
CID 10994538
(1S,2S,13R,21R)-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10458677
(1S,2S,13S,21R)-22-pentyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 46878221
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
CID 58782587
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 163858489
(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 122633379
N-[(1S,2S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]benzamide
CID 46877611
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-(furan-2-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 46877698
(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine
CID 10096967

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide (CID 15973641) is N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)[C@@H]1C5.
What is the InChIKey of N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide?
The InChIKey is KZCZLNDSDZJRFZ-QOTGBRPGSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-34-14-13-30-26-19-11-12-23(35)28(26)37-29(30)27-21(20-9-5-6-10-22(20)32-27)17-31(30,24(34)16-19)33-25(36)15-18-7-3-2-4-8-18/h2-12,24,29,32,35H,13-17H2,1H3,(H,33,36)/t24-,29-,30-,31+/m0/s1.
What are the key properties of N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide?
N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide has a molecular weight of 491.59 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-yl]-2-phenylacetamide is sourced from PubChem (CID 15973641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).