tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate

C27H33N5O5 — CID 135256503

IUPACtert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)OC(C)(C)C)c1nn-2c2ccccc12
InChIInChI=1S/C27H33N5O5/c1-16-9-8-11-19(30-26(35)37-27(2,3)4)23-18-10-6-7-12-21(18)32(31-23)22-14-13-17(28-25(34)36-5)15-20(22)29-24(16)33/h6-7,10,12-16,19H,8-9,11H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t16-,19+/m1/s1
InChIKeyAMZAUDWJUUVTCV-APWZRJJASA-N
MW507.59 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate

tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate (PubChem CID 135256503) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate
PubChem CID135256503
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Nametert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)OC(C)(C)C)c1nn-2c2ccccc12
InChIInChI=1S/C27H33N5O5/c1-16-9-8-11-19(30-26(35)37-27(2,3)4)23-18-10-6-7-12-21(18)32(31-23)22-14-13-17(28-25(34)36-5)15-20(22)29-24(16)33/h6-7,10,12-16,19H,8-9,11H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t16-,19+/m1/s1
InChIKeyAMZAUDWJUUVTCV-APWZRJJASA-N
XLogP5.53
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
CID 131736623
methyl N-[(10R,14S)-14-amino-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate
CID 135256361
tert-butyl N-[(10R,14S)-5-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 126739846
(10R,14S)-10-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 126739720
tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 118287547
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 118287543
methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 144528111
tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 123367725
tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 66744833
tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate
CID 149037395
methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 89410438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate (CID 135256503) is tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)OC(C)(C)C)c1nn-2c2ccccc12.
What is the InChIKey of tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate?
The InChIKey is AMZAUDWJUUVTCV-APWZRJJASA-N. The full InChI is InChI=1S/C27H33N5O5/c1-16-9-8-11-19(30-26(35)37-27(2,3)4)23-18-10-6-7-12-21(18)32(31-23)22-14-13-17(28-25(34)36-5)15-20(22)29-24(16)33/h6-7,10,12-16,19H,8-9,11H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t16-,19+/m1/s1.
What are the key properties of tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate?
tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 5.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(10R,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-1,8,22-triazatetracyclo[13.6.1.02,7.016,21]docosa-2(7),3,5,15(22),16,18,20-heptaen-14-yl]carbamate is sourced from PubChem (CID 135256503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).