N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide

C31H44N2O4 — CID 135160542

IUPACN-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIInChI=1S/C31H44N2O4/c1-4-5-6-19(2)27(35)32-17-22-16-29-11-12-31(22,36-3)28-30(29)13-14-33(18-20-7-8-20)24(29)15-21-9-10-23(34)26(37-28)25(21)30/h9-10,19-20,22,24,28,34H,4-8,11-18H2,1-3H3,(H,32,35)/t19?,22-,24?,28-,29-,30?,31-/m1/s1
InChIKeyMTDXARYHUIYKAR-SNEKGNKQSA-N
MW508.70 g/mol
LogP4.56
Rot. Bonds9

About N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide

N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide (PubChem CID 135160542) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide.

Molecular Properties

Compound NameN-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide
PubChem CID135160542
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC NameN-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIInChI=1S/C31H44N2O4/c1-4-5-6-19(2)27(35)32-17-22-16-29-11-12-31(22,36-3)28-30(29)13-14-33(18-20-7-8-20)24(29)15-21-9-10-23(34)26(37-28)25(21)30/h9-10,19-20,22,24,28,34H,4-8,11-18H2,1-3H3,(H,32,35)/t19?,22-,24?,28-,29-,30?,31-/m1/s1
InChIKeyMTDXARYHUIYKAR-SNEKGNKQSA-N
XLogP4.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide with MolForge

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Related Compounds

2-amino-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]propanamide
CID 90407804
(2S)-2-acetamido-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-hydroxypropanamide
CID 86303765
(3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid
CID 118245735
(2S)-2-amino-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-phenylpropanamide
CID 78425827
N'-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]butanediamide
CID 90441107
2-amino-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(1H-imidazol-5-yl)propanamide
CID 90407678
N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide
CID 91801275
2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide
CID 135160601
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-3-methylbutyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71737865
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide?
The IUPAC name of N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide (CID 135160542) is N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide.
What is the SMILES notation for N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide?
The canonical SMILES for N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide is CCCCC(C)C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5.
What is the InChIKey of N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide?
The InChIKey is MTDXARYHUIYKAR-SNEKGNKQSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-4-5-6-19(2)27(35)32-17-22-16-29-11-12-31(22,36-3)28-30(29)13-14-33(18-20-7-8-20)24(29)15-21-9-10-23(34)26(37-28)25(21)30/h9-10,19-20,22,24,28,34H,4-8,11-18H2,1-3H3,(H,32,35)/t19?,22-,24?,28-,29-,30?,31-/m1/s1.
What are the key properties of N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide?
N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide has a molecular weight of 508.70 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-2-methylhexanamide is sourced from PubChem (CID 135160542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).