propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate

C19H36N4O5 — CID 102392487

IUPACpropan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESC/C(NCC(C)C)=C(/C(=O)NC(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C19H36N4O5/c1-11(2)10-20-15(9)16(17(24)21-12(3)4)23(19(26)28-14(7)8)22-18(25)27-13(5)6/h11-14,20H,10H2,1-9H3,(H,21,24)(H,22,25)/b16-15+
InChIKeyIWTMMHKEHOOYAH-FOCLMDBBSA-N
MW400.52 g/mol
LogP2.88
Rot. Bonds8

About propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 102392487) has the molecular formula C19H36N4O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID102392487
Molecular FormulaC19H36N4O5
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Namepropan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESC/C(NCC(C)C)=C(/C(=O)NC(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C19H36N4O5/c1-11(2)10-20-15(9)16(17(24)21-12(3)4)23(19(26)28-14(7)8)22-18(25)27-13(5)6/h11-14,20H,10H2,1-9H3,(H,21,24)(H,22,25)/b16-15+
InChIKeyIWTMMHKEHOOYAH-FOCLMDBBSA-N
XLogP2.88
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(2-methylpropyl)butanamide;propan-2-yl N-(2-methylpropyl)carbamate
CID 162127345
propan-2-yl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102043449
N-(2,2-dimethylpropyl)-2-methylpropanamide;3-methyl-N-propan-2-ylbutanamide;1-(2-methylpropyl)-3-propan-2-ylurea;propan-2-yl N-(2-methylpropyl)carbamate
CID 158132370
propan-2-yl N-[1-(methoxycarbonylamino)-5-methyl-3-oxohexan-2-yl]carbamate
CID 58472992
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544
propan-2-yl N-(2-methyl-3-methylsulfanylpropyl)carbamate
CID 116656155
3-[(propan-2-yloxycarbonylamino)methyl]pentanoic acid
CID 81066315
2-methylpropylcarbamoyl propanoate
CID 91372845
propan-2-yl N-sulfanylcarbamate
CID 57037214
ethane;N-(2-methylpropyl)acetamide
CID 142232237
propan-2-yl N-[(1E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-3-methylbuta-1,3-dien-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102576943
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 102392487) is propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate is C/C(NCC(C)C)=C(/C(=O)NC(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is IWTMMHKEHOOYAH-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H36N4O5/c1-11(2)10-20-15(9)16(17(24)21-12(3)4)23(19(26)28-14(7)8)22-18(25)27-13(5)6/h11-14,20H,10H2,1-9H3,(H,21,24)(H,22,25)/b16-15+.
What are the key properties of propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 400.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(E)-3-(2-methylpropylamino)-1-oxo-1-(propan-2-ylamino)but-2-en-2-yl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 102392487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).