[4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate

C31H49N5O5 — CID 152961827

IUPAC[4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate
SMILES[H]/N=C/C(C(=O)NCC1C2CC3CC1CC(OC(N)=O)(C3)C2)=C(\N/C=C/C(C)(C)NC(=O)C1CCCC1)OCC(C)C
InChIInChI=1S/C31H49N5O5/c1-19(2)18-40-28(34-10-9-30(3,4)36-26(37)21-7-5-6-8-21)24(16-32)27(38)35-17-25-22-11-20-12-23(25)15-31(13-20,14-22)41-29(33)39/h9-10,16,19-23,25,32,34H,5-8,11-15,17-18H2,1-4H3,(H2,33,39)(H,35,38)(H,36,37)/b10-9+,28-24-,32-16+
InChIKeyOLYKVFIYPJKEHB-HVUJINFFSA-N
MW571.76 g/mol
LogP4.11
Rot. Bonds13

About [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate

[4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate (PubChem CID 152961827) has the molecular formula C31H49N5O5 and a molecular weight of 571.76 g/mol. Its IUPAC name is [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate
PubChem CID152961827
Molecular FormulaC31H49N5O5
Molecular Weight571.76 g/mol
Exact Mass571.37
IUPAC Name[4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate
SMILES[H]/N=C/C(C(=O)NCC1C2CC3CC1CC(OC(N)=O)(C3)C2)=C(\N/C=C/C(C)(C)NC(=O)C1CCCC1)OCC(C)C
InChIInChI=1S/C31H49N5O5/c1-19(2)18-40-28(34-10-9-30(3,4)36-26(37)21-7-5-6-8-21)24(16-32)27(38)35-17-25-22-11-20-12-23(25)15-31(13-20,14-22)41-29(33)39/h9-10,16,19-23,25,32,34H,5-8,11-15,17-18H2,1-4H3,(H2,33,39)(H,35,38)(H,36,37)/b10-9+,28-24-,32-16+
InChIKeyOLYKVFIYPJKEHB-HVUJINFFSA-N
XLogP4.11
TPSA155.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate?
The IUPAC name of [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate (CID 152961827) is [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate is [H]/N=C/C(C(=O)NCC1C2CC3CC1CC(OC(N)=O)(C3)C2)=C(\N/C=C/C(C)(C)NC(=O)C1CCCC1)OCC(C)C.
What is the InChIKey of [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate?
The InChIKey is OLYKVFIYPJKEHB-HVUJINFFSA-N. The full InChI is InChI=1S/C31H49N5O5/c1-19(2)18-40-28(34-10-9-30(3,4)36-26(37)21-7-5-6-8-21)24(16-32)27(38)35-17-25-22-11-20-12-23(25)15-31(13-20,14-22)41-29(33)39/h9-10,16,19-23,25,32,34H,5-8,11-15,17-18H2,1-4H3,(H2,33,39)(H,35,38)(H,36,37)/b10-9+,28-24-,32-16+.
What are the key properties of [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate?
[4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate has a molecular weight of 571.76 g/mol, XLogP of 4.11, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(Z)-3-[[(E)-3-(cyclopentanecarbonylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoyl]amino]methyl]-1-adamantyl] carbamate is sourced from PubChem (CID 152961827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).