1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine

C31H56N6O6S — CID 143105760

IUPAC1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(C)C)C1CCCS1=O)C(C)(C)C.CNC
InChIInChI=1S/C29H49N5O6S.C2H7N/c1-8-12-19(23(35)26(37)30-15-9-2)31-25(36)20-13-10-16-34(20)27(38)24(29(5,6)7)33-28(39)32-22(18(3)4)21-14-11-17-41(21)40;1-3-2/h9,18-22,24H,2,8,10-17H2,1,3-7H3,(H,30,37)(H,31,36)(H2,32,33,39);3H,1-2H3
InChIKeyUJAKOWHVWXXJQQ-UHFFFAOYSA-N
MW640.89 g/mol
LogP1.62
Rot. Bonds13

About 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine

1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine (PubChem CID 143105760) has the molecular formula C31H56N6O6S and a molecular weight of 640.89 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine
PubChem CID143105760
Molecular FormulaC31H56N6O6S
Molecular Weight640.89 g/mol
Exact Mass640.40
IUPAC Name1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(C)C)C1CCCS1=O)C(C)(C)C.CNC
InChIInChI=1S/C29H49N5O6S.C2H7N/c1-8-12-19(23(35)26(37)30-15-9-2)31-25(36)20-13-10-16-34(20)27(38)24(29(5,6)7)33-28(39)32-22(18(3)4)21-14-11-17-41(21)40;1-3-2/h9,18-22,24H,2,8,10-17H2,1,3-7H3,(H,30,37)(H,31,36)(H2,32,33,39);3H,1-2H3
InChIKeyUJAKOWHVWXXJQQ-UHFFFAOYSA-N
XLogP1.62
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.89
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine?
The IUPAC name of 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine (CID 143105760) is 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine.
What is the SMILES notation for 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine?
The canonical SMILES for 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(C)C)C1CCCS1=O)C(C)(C)C.CNC.
What is the InChIKey of 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine?
The InChIKey is UJAKOWHVWXXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O6S.C2H7N/c1-8-12-19(23(35)26(37)30-15-9-2)31-25(36)20-13-10-16-34(20)27(38)24(29(5,6)7)33-28(39)32-22(18(3)4)21-14-11-17-41(21)40;1-3-2/h9,18-22,24H,2,8,10-17H2,1,3-7H3,(H,30,37)(H,31,36)(H2,32,33,39);3H,1-2H3.
What are the key properties of 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine?
1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine has a molecular weight of 640.89 g/mol, XLogP of 1.62, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine is sourced from PubChem (CID 143105760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).