[(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate

About [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate

[(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate (PubChem CID 167238383) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate.

Molecular Properties

Compound Name	[(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate
PubChem CID	167238383
Molecular Formula	C22H26N6O4S
Molecular Weight	470.56 g/mol
Exact Mass	470.17
IUPAC Name	[(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate
SMILES	COc1cccc2[nH]c(C(=O)N[C@H]3CC(N)CN([C@@H](C[C@@H]4CCNC4=O)SC#N)C3=O)cc12
InChI	InChI=1S/C22H26N6O4S/c1-32-18-4-2-3-15-14(18)9-16(26-15)21(30)27-17-8-13(24)10-28(22(17)31)19(33-11-23)7-12-5-6-25-20(12)29/h2-4,9,12-13,17,19,26H,5-8,10,24H2,1H3,(H,25,29)(H,27,30)/t12-,13?,17-,19+/m0/s1
InChIKey	GICHDFXURXISCG-ANTBCXKBSA-N
XLogP	0.90
TPSA	153.34 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate?

The IUPAC name of [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate (CID 167238383) is [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate.

What is the SMILES notation for [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate?

The canonical SMILES for [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate is COc1cccc2[nH]c(C(=O)N[C@H]3CC(N)CN([C@@H](C[C@@H]4CCNC4=O)SC#N)C3=O)cc12.

What is the InChIKey of [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate?

The InChIKey is GICHDFXURXISCG-ANTBCXKBSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-32-18-4-2-3-15-14(18)9-16(26-15)21(30)27-17-8-13(24)10-28(22(17)31)19(33-11-23)7-12-5-6-25-20(12)29/h2-4,9,12-13,17,19,26H,5-8,10,24H2,1H3,(H,25,29)(H,27,30)/t12-,13?,17-,19+/m0/s1.

What are the key properties of [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate?

[(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate has a molecular weight of 470.56 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate is sourced from PubChem (CID 167238383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).