N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane

C33H64N6O4 — CID 159047813

IUPACN,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane
SMILESCC(C)C.CCN(CC)C(=O)C1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)CNC=O.CN1CCCCC1
InChIInChI=1S/C23H41N5O4.C6H13N.C4H10/c1-6-26(7-2)22(31)19-11-9-13-28(19)23(32)18-10-8-12-27(18)15-20(17(3)4)25(5)21(30)14-24-16-29;1-7-5-3-2-4-6-7;1-4(2)3/h16-20H,6-15H2,1-5H3,(H,24,29);2-6H2,1H3;4H,1-3H3/t18-,19?,20+;;/m0../s1
InChIKeyJWWKOVZZWYTARO-LYECHMQNSA-N
MW608.91 g/mol
LogP3.30
Rot. Bonds11

About N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane

N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane (PubChem CID 159047813) has the molecular formula C33H64N6O4 and a molecular weight of 608.91 g/mol. Its IUPAC name is N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane.

Molecular Properties

Compound NameN,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane
PubChem CID159047813
Molecular FormulaC33H64N6O4
Molecular Weight608.91 g/mol
Exact Mass608.50
IUPAC NameN,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane
SMILESCC(C)C.CCN(CC)C(=O)C1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)CNC=O.CN1CCCCC1
InChIInChI=1S/C23H41N5O4.C6H13N.C4H10/c1-6-26(7-2)22(31)19-11-9-13-28(19)23(32)18-10-8-12-27(18)15-20(17(3)4)25(5)21(30)14-24-16-29;1-7-5-3-2-4-6-7;1-4(2)3/h16-20H,6-15H2,1-5H3,(H,24,29);2-6H2,1H3;4H,1-3H3/t18-,19?,20+;;/m0../s1
InChIKeyJWWKOVZZWYTARO-LYECHMQNSA-N
XLogP3.30
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 89273172
2-formamido-N-methyl-N-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-2-yl]acetamide;methyl formate;1-methylpiperidine;2-methylpropane
CID 161022777
cyclobutyl formate;2-formamido-N-methyl-N-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]acetamide;1-methylpiperidine;2-methylpropane
CID 159032143
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 157073061
1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 59721808
(2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 161482481
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58822430
N-[1-[[(2S)-1-[(2S)-2-(2-carbamoylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 71099024
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 59234274
methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
CID 161039194

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane?
The IUPAC name of N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane (CID 159047813) is N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane.
What is the SMILES notation for N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane?
The canonical SMILES for N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane is CC(C)C.CCN(CC)C(=O)C1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)CNC=O.CN1CCCCC1.
What is the InChIKey of N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane?
The InChIKey is JWWKOVZZWYTARO-LYECHMQNSA-N. The full InChI is InChI=1S/C23H41N5O4.C6H13N.C4H10/c1-6-26(7-2)22(31)19-11-9-13-28(19)23(32)18-10-8-12-27(18)15-20(17(3)4)25(5)21(30)14-24-16-29;1-7-5-3-2-4-6-7;1-4(2)3/h16-20H,6-15H2,1-5H3,(H,24,29);2-6H2,1H3;4H,1-3H3/t18-,19?,20+;;/m0../s1.
What are the key properties of N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane?
N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane has a molecular weight of 608.91 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane is sourced from PubChem (CID 159047813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).