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

C32H36N2O5 — CID 59939565

IUPACbenzyl 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
SMILESCOc1ccc2c3c1OC1C4(OC)C=C[C@@]5(CC4NC(=O)OCc4ccccc4)[C@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C32H36N2O5/c1-36-23-11-10-22-16-25-30-12-13-32(37-2,24(17-30)33-29(35)38-19-21-6-4-3-5-7-21)28-31(30,26(22)27(23)39-28)14-15-34(25)18-20-8-9-20/h3-7,10-13,20,24-25,28H,8-9,14-19H2,1-2H3,(H,33,35)/t24?,25-,28?,30+,31-,32?/m0/s1
InChIKeyIIUYWGZXPNEUIE-QVVNZHLHSA-N
MW528.65 g/mol
LogP4.37
Rot. Bonds7

About 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

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 (PubChem CID 59939565) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID59939565
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Namebenzyl 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
SMILESCOc1ccc2c3c1OC1C4(OC)C=C[C@@]5(CC4NC(=O)OCc4ccccc4)[C@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C32H36N2O5/c1-36-23-11-10-22-16-25-30-12-13-32(37-2,24(17-30)33-29(35)38-19-21-6-4-3-5-7-21)28-31(30,26(22)27(23)39-28)14-15-34(25)18-20-8-9-20/h3-7,10-13,20,24-25,28H,8-9,14-19H2,1-2H3,(H,33,35)/t24?,25-,28?,30+,31-,32?/m0/s1
InChIKeyIIUYWGZXPNEUIE-QVVNZHLHSA-N
XLogP4.37
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[(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
(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,15R)-5-(cyclopropylmethyl)-15-methoxy-19-(5-phenylpenta-2,4-dienoylamino)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] 5-phenylpenta-2,4-dienoate
CID 91042722
(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
methyl 4-[[(1R,2S,6R,14R,16S)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]amino]-4-oxobut-2-enoate
CID 176731803
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1OC1C4(OC)C=C[C@@]5(CC4NC(=O)OCc4ccccc4)[C@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of 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?
The InChIKey is IIUYWGZXPNEUIE-QVVNZHLHSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-36-23-11-10-22-16-25-30-12-13-32(37-2,24(17-30)33-29(35)38-19-21-6-4-3-5-7-21)28-31(30,26(22)27(23)39-28)14-15-34(25)18-20-8-9-20/h3-7,10-13,20,24-25,28H,8-9,14-19H2,1-2H3,(H,33,35)/t24?,25-,28?,30+,31-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.65 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59939565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).