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

C40H44N2O5 — CID 90208154

IUPACbenzyl 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
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(NCC(=O)OCc4ccccc4)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C40H44N2O5/c1-44-31-16-15-29-21-32-38-17-18-40(45-2,37-39(38,34(29)36(31)47-37)19-20-42(32)24-26-13-14-26)30(22-38)35(28-11-7-4-8-12-28)41-23-33(43)46-25-27-9-5-3-6-10-27/h3-12,15-18,26,30,32,35,37,41H,13-14,19-25H2,1-2H3/t30-,32-,35?,37-,38-,39+,40-/m1/s1
InChIKeySZNANFJZONZFQQ-NRFLKFFESA-N
MW632.80 g/mol
LogP5.77
Rot. Bonds11

About 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

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 (PubChem CID 90208154) has the molecular formula C40H44N2O5 and a molecular weight of 632.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID90208154
Molecular FormulaC40H44N2O5
Molecular Weight632.80 g/mol
Exact Mass632.33
IUPAC Namebenzyl 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
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(NCC(=O)OCc4ccccc4)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C40H44N2O5/c1-44-31-16-15-29-21-32-38-17-18-40(45-2,37-39(38,34(29)36(31)47-37)19-20-42(32)24-26-13-14-26)30(22-38)35(28-11-7-4-8-12-28)41-23-33(43)46-25-27-9-5-3-6-10-27/h3-12,15-18,26,30,32,35,37,41H,13-14,19-25H2,1-2H3/t30-,32-,35?,37-,38-,39+,40-/m1/s1
InChIKeySZNANFJZONZFQQ-NRFLKFFESA-N
XLogP5.77
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[(1R,2S,6S)-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]carbamate
CID 59939565
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 151048922
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 166672854
N-[(1R,2S,6R,15R)-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]-3-phenylpropanamide
CID 91225552
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 59939575
[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethanol
CID 90207327
(2E,4E)-N-[(1R,2S,6S)-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]-5-phenylpenta-2,4-dienamide
CID 59939608
(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
CID 153347714
[19-acetyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
CID 90799428
benzyl (1S,2R,6R,14R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13,16-dioxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-17-carboxylate
CID 59808623
1-[(1R,2S,6R,14R,15R,16S)-11-butoxy-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 157428330
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 140868424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(NCC(=O)OCc4ccccc4)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of 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?
The InChIKey is SZNANFJZONZFQQ-NRFLKFFESA-N. The full InChI is InChI=1S/C40H44N2O5/c1-44-31-16-15-29-21-32-38-17-18-40(45-2,37-39(38,34(29)36(31)47-37)19-20-42(32)24-26-13-14-26)30(22-38)35(28-11-7-4-8-12-28)41-23-33(43)46-25-27-9-5-3-6-10-27/h3-12,15-18,26,30,32,35,37,41H,13-14,19-25H2,1-2H3/t30-,32-,35?,37-,38-,39+,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 632.80 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90208154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).