tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate

C29H34N6O4 — CID 163604553

IUPACtert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)CCCCc1cn(Cc3ccccc3)nc1-c1nnc-2o1
InChIInChI=1S/C29H34N6O4/c1-18-15-22(30-28(36)39-29(3,4)5)24-27-33-32-26(38-27)23-21(14-10-9-11-19(2)37-25(18)31-24)17-35(34-23)16-20-12-7-6-8-13-20/h6-8,12-13,15,17,19H,9-11,14,16H2,1-5H3,(H,30,36)/t19-/m1/s1
InChIKeyGLUMVOIKBRCZKA-LJQANCHMSA-N
MW530.63 g/mol
LogP6.19
Rot. Bonds3

About tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate

tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate (PubChem CID 163604553) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate
PubChem CID163604553
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Nametert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)CCCCc1cn(Cc3ccccc3)nc1-c1nnc-2o1
InChIInChI=1S/C29H34N6O4/c1-18-15-22(30-28(36)39-29(3,4)5)24-27-33-32-26(38-27)23-21(14-10-9-11-19(2)37-25(18)31-24)17-35(34-23)16-20-12-7-6-8-13-20/h6-8,12-13,15,17,19H,9-11,14,16H2,1-5H3,(H,30,36)/t19-/m1/s1
InChIKeyGLUMVOIKBRCZKA-LJQANCHMSA-N
XLogP6.19
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-[(1-benzyl-4-prop-2-enylpyrazole-3-carbonyl)amino]acetyl]-5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-3-pyridinyl]carbamate;tert-butyl N-[2-[5-(1-benzyl-4-prop-2-enylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-3-pyridinyl]carbamate
CID 163431631
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate
CID 163823279
tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 166966957
tert-butyl N-[(6R)-8,13-dioxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169137353
tert-butyl N-[(8E)-6-phenylmethoxy-14-(trifluoromethyl)-12,18-dioxa-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate;ethane
CID 169126089
tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 163803183
tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
CID 169137234
tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 162772522
tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate
CID 162726883
tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane
CID 169137233
tert-butyl N-[(9Z)-6-phenylmethoxy-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,12,14,16,18(22),19-nonaen-21-yl]carbamate
CID 169137149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate (CID 163604553) is tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)CCCCc1cn(Cc3ccccc3)nc1-c1nnc-2o1.
What is the InChIKey of tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate?
The InChIKey is GLUMVOIKBRCZKA-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-18-15-22(30-28(36)39-29(3,4)5)24-27-33-32-26(38-27)23-21(14-10-9-11-19(2)37-25(18)31-24)17-35(34-23)16-20-12-7-6-8-13-20/h6-8,12-13,15,17,19H,9-11,14,16H2,1-5H3,(H,30,36)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate?
tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate has a molecular weight of 530.63 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(15R)-8-benzyl-15,18-dimethyl-16,22-dioxa-3,4,7,8,21-pentazatetracyclo[15.3.1.12,5.06,10]docosa-1(20),2,4,6,9,17(21),18-heptaen-20-yl]carbamate is sourced from PubChem (CID 163604553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).