tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate

C34H48N4O6 — CID 176564748

IUPACtert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate
SMILESCCC12CC/C=C/c3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)CCC3COCCC3N(C(=O)C1)C(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C34H48N4O6/c1-7-34-16-9-8-10-22-11-13-27-24(18-22)25(19-33(5,6)43-27)35-28(39)14-12-23-21-42-17-15-26(23)38(29(40)20-34)30(37-34)36-31(41)44-32(2,3)4/h8,10-11,13,18,23,25-26H,7,9,12,14-17,19-21H2,1-6H3,(H,35,39)(H,36,37,41)/b10-8+/t23?,25-,26?,34?/m0/s1
InChIKeyIZDYPKNDVUDHSM-JAANBLLOSA-N
MW608.78 g/mol
LogP5.66
Rot. Bonds1

About tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate

tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate (PubChem CID 176564748) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate
PubChem CID176564748
Molecular FormulaC34H48N4O6
Molecular Weight608.78 g/mol
Exact Mass608.36
IUPAC Nametert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate
SMILESCCC12CC/C=C/c3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)CCC3COCCC3N(C(=O)C1)C(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C34H48N4O6/c1-7-34-16-9-8-10-22-11-13-27-24(18-22)25(19-33(5,6)43-27)35-28(39)14-12-23-21-42-17-15-26(23)38(29(40)20-34)30(37-34)36-31(41)44-32(2,3)4/h8,10-11,13,18,23,25-26H,7,9,12,14-17,19-21H2,1-6H3,(H,35,39)(H,36,37,41)/b10-8+/t23?,25-,26?,34?/m0/s1
InChIKeyIZDYPKNDVUDHSM-JAANBLLOSA-N
XLogP5.66
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate with MolForge

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Related Compounds

(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
CID 176564885
(1R,5R,8Z,16R,17S)-3-amino-5-ethyl-16-(methoxymethyl)-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,8,10,12,20(28),21,23(27),29-octaene-19,32-dione
CID 168919010
tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 168919496
(1R,5R,17S)-3-amino-5-ethyl-15,15-dimethyl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-9,19,32-trione
CID 168919138
methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 163222215
8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 163222579
(1R,5R,9Z,16R,17R)-3-amino-5-ethyl-16-hydroxy-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,9,11,13,20(28),21,23(27),29-octaene-19,32-dione
CID 168919332
(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
CID 168919022
(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
CID 176564905
(1R,5R,17S)-3-amino-5-ethyl-8-hydroxy-15,15-dimethyl-7-prop-1-en-2-yl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919045
(1R,5R,18S)-3-amino-5-ethyl-16,16-dimethyl-10,15,25-trioxa-2,4,19-triazahexacyclo[19.6.2.22,5.211,14.013,18.024,28]tritriaconta-3,11,13,21(29),22,24(28),30-heptaene-20,33-dione
CID 168919177
(3R,4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(methoxymethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tert-butyl N-[4,4-diethyl-1-[(3R,4R)-6-[[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3-(methoxymethyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 167705837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate (CID 176564748) is tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate is CCC12CC/C=C/c3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)CCC3COCCC3N(C(=O)C1)C(NC(=O)OC(C)(C)C)=N2.
What is the InChIKey of tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate?
The InChIKey is IZDYPKNDVUDHSM-JAANBLLOSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-7-34-16-9-8-10-22-11-13-27-24(18-22)25(19-33(5,6)43-27)35-28(39)14-12-23-21-42-17-15-26(23)38(29(40)20-34)30(37-34)36-31(41)44-32(2,3)4/h8,10-11,13,18,23,25-26H,7,9,12,14-17,19-21H2,1-6H3,(H,35,39)(H,36,37,41)/b10-8+/t23?,25-,26?,34?/m0/s1.
What are the key properties of tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate?
tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate has a molecular weight of 608.78 g/mol, XLogP of 5.66, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate is sourced from PubChem (CID 176564748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).