tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene

C27H43N5O6 — CID 171790118

IUPACtert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene
SMILESCNC(=O)N(CCC1CCC(C(N)=O)N1C)CC(C=O)NC(=O)OC(C)(C)C.c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H33N5O5.C9H10O/c1-18(2,3)28-17(27)21-12(11-24)10-23(16(26)20-4)9-8-13-6-7-14(15(19)25)22(13)5;1-2-6-9-8(4-1)5-3-7-10-9/h11-14H,6-10H2,1-5H3,(H2,19,25)(H,20,26)(H,21,27);1-2,4,6H,3,5,7H2
InChIKeyASYROCQXQKMYET-UHFFFAOYSA-N
MW533.67 g/mol
LogP2.07
Rot. Bonds8

About tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene

tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene (PubChem CID 171790118) has the molecular formula C27H43N5O6 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene
PubChem CID171790118
Molecular FormulaC27H43N5O6
Molecular Weight533.67 g/mol
Exact Mass533.32
IUPAC Nametert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene
SMILESCNC(=O)N(CCC1CCC(C(N)=O)N1C)CC(C=O)NC(=O)OC(C)(C)C.c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H33N5O5.C9H10O/c1-18(2,3)28-17(27)21-12(11-24)10-23(16(26)20-4)9-8-13-6-7-14(15(19)25)22(13)5;1-2-6-9-8(4-1)5-3-7-10-9/h11-14H,6-10H2,1-5H3,(H2,19,25)(H,20,26)(H,21,27);1-2,4,6H,3,5,7H2
InChIKeyASYROCQXQKMYET-UHFFFAOYSA-N
XLogP2.07
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene?
The IUPAC name of tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene (CID 171790118) is tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene.
What is the SMILES notation for tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene?
The canonical SMILES for tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene is CNC(=O)N(CCC1CCC(C(N)=O)N1C)CC(C=O)NC(=O)OC(C)(C)C.c1ccc2c(c1)CCCO2.
What is the InChIKey of tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene?
The InChIKey is ASYROCQXQKMYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O5.C9H10O/c1-18(2,3)28-17(27)21-12(11-24)10-23(16(26)20-4)9-8-13-6-7-14(15(19)25)22(13)5;1-2-6-9-8(4-1)5-3-7-10-9/h11-14H,6-10H2,1-5H3,(H2,19,25)(H,20,26)(H,21,27);1-2,4,6H,3,5,7H2.
What are the key properties of tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene?
tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene has a molecular weight of 533.67 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(5-carbamoyl-1-methylpyrrolidin-2-yl)ethyl-(methylcarbamoyl)amino]-3-oxopropan-2-yl]carbamate;3,4-dihydro-2H-chromene is sourced from PubChem (CID 171790118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).