tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

C38H52N4O5 — CID 155791568

IUPACtert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CNC(=O)OC(C)(C)C)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C38H52N4O5/c1-32(2,3)46-31(45)40-21-27-41-30(42-47-27)38-16-14-33(4,5)19-22(38)28-24(43)18-26-35(8)20-23(39-11)29(44)34(6,7)25(35)12-13-36(26,9)37(28,10)15-17-38/h18,20,22,25,28H,12-17,19,21H2,1-10H3,(H,40,45)/t22-,25-,28-,35-,36+,37+,38-/m0/s1
InChIKeyMXDYZYZGBGHFKR-ABHXFSTISA-N
MW644.86 g/mol
LogP7.92
Rot. Bonds3

About tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (PubChem CID 155791568) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
PubChem CID155791568
Molecular FormulaC38H52N4O5
Molecular Weight644.86 g/mol
Exact Mass644.39
IUPAC Nametert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CNC(=O)OC(C)(C)C)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C38H52N4O5/c1-32(2,3)46-31(45)40-21-27-41-30(42-47-27)38-16-14-33(4,5)19-22(38)28-24(43)18-26-35(8)20-23(39-11)29(44)34(6,7)25(35)12-13-36(26,9)37(28,10)15-17-38/h18,20,22,25,28H,12-17,19,21H2,1-10H3,(H,40,45)/t22-,25-,28-,35-,36+,37+,38-/m0/s1
InChIKeyMXDYZYZGBGHFKR-ABHXFSTISA-N
XLogP7.92
TPSA115.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 155791512
[[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 159009000
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 155791524
1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 123246412
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]ethanesulfonamide
CID 123357179
tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
CID 139291282
benzyl N-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]carbamate
CID 59203298
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (CID 155791568) is tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CNC(=O)OC(C)(C)C)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The InChIKey is MXDYZYZGBGHFKR-ABHXFSTISA-N. The full InChI is InChI=1S/C38H52N4O5/c1-32(2,3)46-31(45)40-21-27-41-30(42-47-27)38-16-14-33(4,5)19-22(38)28-24(43)18-26-35(8)20-23(39-11)29(44)34(6,7)25(35)12-13-36(26,9)37(28,10)15-17-38/h18,20,22,25,28H,12-17,19,21H2,1-10H3,(H,40,45)/t22-,25-,28-,35-,36+,37+,38-/m0/s1.
What are the key properties of tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate has a molecular weight of 644.86 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 155791568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).