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

C28H31N3O3 — CID 71456258

IUPACN-[(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
SMILESCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIInChI=1S/C28H31N3O3/c1-3-4-9-22(33)30-28-15-18-17-7-5-6-8-19(17)29-24(18)26-27(28)12-13-31(2)21(28)14-16-10-11-20(32)25(34-26)23(16)27/h5-8,10-11,21,26,29,32H,3-4,9,12-15H2,1-2H3,(H,30,33)/t21?,26-,27-,28+/m0/s1
InChIKeyLQSPBMZMOPAOOK-UKRMFAJRSA-N
MW457.57 g/mol
LogP4.11
Rot. Bonds4

About 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

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 (PubChem CID 71456258) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71456258
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[(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
SMILESCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIInChI=1S/C28H31N3O3/c1-3-4-9-22(33)30-28-15-18-17-7-5-6-8-19(17)29-24(18)26-27(28)12-13-31(2)21(28)14-16-10-11-20(32)25(34-26)23(16)27/h5-8,10-11,21,26,29,32H,3-4,9,12-15H2,1-2H3,(H,30,33)/t21?,26-,27-,28+/m0/s1
InChIKeyLQSPBMZMOPAOOK-UKRMFAJRSA-N
XLogP4.11
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
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
(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
(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
(E)-N-[(4R,4aS,7aR,12bR)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 11849362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5.
What is the InChIKey of 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?
The InChIKey is LQSPBMZMOPAOOK-UKRMFAJRSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-4-9-22(33)30-28-15-18-17-7-5-6-8-19(17)29-24(18)26-27(28)12-13-31(2)21(28)14-16-10-11-20(32)25(34-26)23(16)27/h5-8,10-11,21,26,29,32H,3-4,9,12-15H2,1-2H3,(H,30,33)/t21?,26-,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71456258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).