tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C18H32N4O5 — CID 655333

IUPACtert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIInChI=1S/C18H32N4O5/c1-10(2)13(16(25)20-11(3)14(19)23)21-15(24)12-8-7-9-22(12)17(26)27-18(4,5)6/h10-13H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)
InChIKeyORPWHDPCKJWVIC-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.52
Rot. Bonds6

About tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 655333) has the molecular formula C18H32N4O5 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID655333
Molecular FormulaC18H32N4O5
Molecular Weight384.48 g/mol
Exact Mass384.24
IUPAC Nametert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIInChI=1S/C18H32N4O5/c1-10(2)13(16(25)20-11(3)14(19)23)21-15(24)12-8-7-9-22(12)17(26)27-18(4,5)6/h10-13H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)
InChIKeyORPWHDPCKJWVIC-UHFFFAOYSA-N
XLogP0.52
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Elastins
CID 439221
L-valyl-L-proline hexylamide
CID 11623539
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclopropylmethyl)pyrrolidine-2-carboxamide
CID 11151918
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
CID 7019053
Pareptide
CID 10086055
tert-butyl (2S)-2-[(cyanomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11514361
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 11450670
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-3-methyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 653132
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
[(S)-1-(3-Ethylcarbamoyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 44330943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 655333) is tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(NC(=O)C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(N)=O.
What is the InChIKey of tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ORPWHDPCKJWVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O5/c1-10(2)13(16(25)20-11(3)14(19)23)21-15(24)12-8-7-9-22(12)17(26)27-18(4,5)6/h10-13H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24).
What are the key properties of tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 655333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).