(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide

C40H46N2O4 — CID 137467318

IUPAC(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide
SMILESCOc1ccc2c3c1O[C@@H]1C34CCC(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](C(N[C@@H](C(N)=O)c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C40H46N2O4/c1-44-31-16-15-28-22-29-27(21-24-13-14-24)17-18-39-32(28)35(31)46-37(39)40(45-2)20-19-38(29,39)23-30(40)33(25-9-5-3-6-10-25)42-34(36(41)43)26-11-7-4-8-12-26/h3-12,15-16,24,27,29-30,33-34,37,42H,13-14,17-23H2,1-2H3,(H2,41,43)/t27?,29-,30+,33?,34+,37+,38+,39?,40+/m0/s1
InChIKeyITDKQPYIJOFXFK-HQGDYCIGSA-N
MW618.82 g/mol
LogP6.82
Rot. Bonds10

About (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide

(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide (PubChem CID 137467318) has the molecular formula C40H46N2O4 and a molecular weight of 618.82 g/mol. Its IUPAC name is (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide
PubChem CID137467318
Molecular FormulaC40H46N2O4
Molecular Weight618.82 g/mol
Exact Mass618.35
IUPAC Name(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide
SMILESCOc1ccc2c3c1O[C@@H]1C34CCC(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](C(N[C@@H](C(N)=O)c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C40H46N2O4/c1-44-31-16-15-28-22-29-27(21-24-13-14-24)17-18-39-32(28)35(31)46-37(39)40(45-2)20-19-38(29,39)23-30(40)33(25-9-5-3-6-10-25)42-34(36(41)43)26-11-7-4-8-12-26/h3-12,15-16,24,27,29-30,33-34,37,42H,13-14,17-23H2,1-2H3,(H2,41,43)/t27?,29-,30+,33?,34+,37+,38+,39?,40+/m0/s1
InChIKeyITDKQPYIJOFXFK-HQGDYCIGSA-N
XLogP6.82
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide with MolForge

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Related Compounds

(1R,2S,6S,14R,15R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
CID 130291639
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethanol
CID 90208386
5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 123321533
(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol
CID 71625865
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
CID 118983522
(6R,14R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56947573
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 150484390
(1S,2S,6R,14R,15R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 66829005
benzyl 2-[[[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethyl]amino]acetate
CID 90208154
1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone
CID 155540770
N-benzyl-1-[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 118197998

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide?
The IUPAC name of (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide (CID 137467318) is (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide is COc1ccc2c3c1O[C@@H]1C34CCC(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](C(N[C@@H](C(N)=O)c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide?
The InChIKey is ITDKQPYIJOFXFK-HQGDYCIGSA-N. The full InChI is InChI=1S/C40H46N2O4/c1-44-31-16-15-28-22-29-27(21-24-13-14-24)17-18-39-32(28)35(31)46-37(39)40(45-2)20-19-38(29,39)23-30(40)33(25-9-5-3-6-10-25)42-34(36(41)43)26-11-7-4-8-12-26/h3-12,15-16,24,27,29-30,33-34,37,42H,13-14,17-23H2,1-2H3,(H2,41,43)/t27?,29-,30+,33?,34+,37+,38+,39?,40+/m0/s1.
What are the key properties of (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide?
(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide has a molecular weight of 618.82 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide is sourced from PubChem (CID 137467318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).