(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

C28H30N2O5 — CID 46906981

IUPAC(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23+,25-,26+,27+,28-/m1/s1
InChIKeyYYNRSCGPLWDLNI-VQBGKWCDSA-N
MW474.56 g/mol
LogP2.73
Rot. Bonds4

About (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (PubChem CID 46906981) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
PubChem CID46906981
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23+,25-,26+,27+,28-/m1/s1
InChIKeyYYNRSCGPLWDLNI-VQBGKWCDSA-N
XLogP2.73
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (CID 46906981) is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.
What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The canonical SMILES for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is O=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The InChIKey is YYNRSCGPLWDLNI-VQBGKWCDSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23+,25-,26+,27+,28-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is sourced from PubChem (CID 46906981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).