(2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide

C36H70N6O3 — CID 142813485

IUPAC(2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide
SMILESC=C(NC(C(=O)N(C)C(CN1CCC[C@H]1C(=O)N(CC)C(C)CC)C(C)C)C(C)(C)C)C1CCCCN1C.CC(C)(C)NC=O
InChIInChI=1S/C31H59N5O2.C5H11NO/c1-12-23(5)36(13-2)29(37)26-18-16-20-35(26)21-27(22(3)4)34(11)30(38)28(31(7,8)9)32-24(6)25-17-14-15-19-33(25)10;1-5(2,3)6-4-7/h22-23,25-28,32H,6,12-21H2,1-5,7-11H3;4H,1-3H3,(H,6,7)/t23?,25?,26-,27?,28?;/m0./s1
InChIKeyITQVCCUAKVMHOD-XITRPLOVSA-N
MW635.00 g/mol
LogP5.11
Rot. Bonds13

About (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide

(2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide (PubChem CID 142813485) has the molecular formula C36H70N6O3 and a molecular weight of 635.00 g/mol. Its IUPAC name is (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide.

Molecular Properties

Compound Name(2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide
PubChem CID142813485
Molecular FormulaC36H70N6O3
Molecular Weight635.00 g/mol
Exact Mass634.55
IUPAC Name(2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide
SMILESC=C(NC(C(=O)N(C)C(CN1CCC[C@H]1C(=O)N(CC)C(C)CC)C(C)C)C(C)(C)C)C1CCCCN1C.CC(C)(C)NC=O
InChIInChI=1S/C31H59N5O2.C5H11NO/c1-12-23(5)36(13-2)29(37)26-18-16-20-35(26)21-27(22(3)4)34(11)30(38)28(31(7,8)9)32-24(6)25-17-14-15-19-33(25)10;1-5(2,3)6-4-7/h22-23,25-28,32H,6,12-21H2,1-5,7-11H3;4H,1-3H3,(H,6,7)/t23?,25?,26-,27?,28?;/m0./s1
InChIKeyITQVCCUAKVMHOD-XITRPLOVSA-N
XLogP5.11
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.00
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide?
The IUPAC name of (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide (CID 142813485) is (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide.
What is the SMILES notation for (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide?
The canonical SMILES for (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide is C=C(NC(C(=O)N(C)C(CN1CCC[C@H]1C(=O)N(CC)C(C)CC)C(C)C)C(C)(C)C)C1CCCCN1C.CC(C)(C)NC=O.
What is the InChIKey of (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide?
The InChIKey is ITQVCCUAKVMHOD-XITRPLOVSA-N. The full InChI is InChI=1S/C31H59N5O2.C5H11NO/c1-12-23(5)36(13-2)29(37)26-18-16-20-35(26)21-27(22(3)4)34(11)30(38)28(31(7,8)9)32-24(6)25-17-14-15-19-33(25)10;1-5(2,3)6-4-7/h22-23,25-28,32H,6,12-21H2,1-5,7-11H3;4H,1-3H3,(H,6,7)/t23?,25?,26-,27?,28?;/m0./s1.
What are the key properties of (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide?
(2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide has a molecular weight of 635.00 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butan-2-yl-1-[2-[[3,3-dimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]butanoyl]-methylamino]-3-methylbutyl]-N-ethylpyrrolidine-2-carboxamide;N-tert-butylformamide is sourced from PubChem (CID 142813485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).