S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane

About S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane

S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane (PubChem CID 165399344) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane.

Molecular Properties

Compound Name	S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane
PubChem CID	165399344
Molecular Formula	C24H34N4O5S
Molecular Weight	490.63 g/mol
Exact Mass	490.22
IUPAC Name	S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane
SMILES	CC(C)C.COc1cccc2[nH]c(C(=O)NCC(=O)CN(C[C@@H]3CCNC3=O)C(=O)SC)cc12
InChI	InChI=1S/C20H24N4O5S.C4H10/c1-29-17-5-3-4-15-14(17)8-16(23-15)19(27)22-9-13(25)11-24(20(28)30-2)10-12-6-7-21-18(12)26;1-4(2)3/h3-5,8,12,23H,6-7,9-11H2,1-2H3,(H,21,26)(H,22,27);4H,1-3H3/t12-;/m0./s1
InChIKey	GLLFHDCBWWSGHT-YDALLXLXSA-N
XLogP	3.06
TPSA	120.60 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane?

The IUPAC name of S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane (CID 165399344) is S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane.

What is the SMILES notation for S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane?

The canonical SMILES for S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane is CC(C)C.COc1cccc2[nH]c(C(=O)NCC(=O)CN(C[C@@H]3CCNC3=O)C(=O)SC)cc12.

What is the InChIKey of S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane?

The InChIKey is GLLFHDCBWWSGHT-YDALLXLXSA-N. The full InChI is InChI=1S/C20H24N4O5S.C4H10/c1-29-17-5-3-4-15-14(17)8-16(23-15)19(27)22-9-13(25)11-24(20(28)30-2)10-12-6-7-21-18(12)26;1-4(2)3/h3-5,8,12,23H,6-7,9-11H2,1-2H3,(H,21,26)(H,22,27);4H,1-3H3/t12-;/m0./s1.

What are the key properties of S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane?

S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane has a molecular weight of 490.63 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane is sourced from PubChem (CID 165399344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).