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

C30H35N3O3 — CID 10994538

IUPACN-[(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
SMILESCCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C30H35N3O3/c1-3-4-5-6-11-24(35)32-30-17-20-19-9-7-8-10-21(19)31-26(20)28-29(30)14-15-33(2)23(30)16-18-12-13-22(34)27(36-28)25(18)29/h7-10,12-13,23,28,31,34H,3-6,11,14-17H2,1-2H3,(H,32,35)/t23-,28+,29+,30-/m1/s1
InChIKeyPAARPNZJZZBXBY-UJLGHMMASA-N
MW485.63 g/mol
LogP4.89
Rot. Bonds6

About 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

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 (PubChem CID 10994538) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID10994538
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[(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
SMILESCCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C30H35N3O3/c1-3-4-5-6-11-24(35)32-30-17-20-19-9-7-8-10-21(19)31-26(20)28-29(30)14-15-33(2)23(30)16-18-12-13-22(34)27(36-28)25(18)29/h7-10,12-13,23,28,31,34H,3-6,11,14-17H2,1-2H3,(H,32,35)/t23-,28+,29+,30-/m1/s1
InChIKeyPAARPNZJZZBXBY-UJLGHMMASA-N
XLogP4.89
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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,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
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate
CID 122683533
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of 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?
The InChIKey is PAARPNZJZZBXBY-UJLGHMMASA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-4-5-6-11-24(35)32-30-17-20-19-9-7-8-10-21(19)31-26(20)28-29(30)14-15-33(2)23(30)16-18-12-13-22(34)27(36-28)25(18)29/h7-10,12-13,23,28,31,34H,3-6,11,14-17H2,1-2H3,(H,32,35)/t23-,28+,29+,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10994538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).