(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide

About (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 169198719) has the molecular formula C31H33F2N5O4S and a molecular weight of 609.70 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID	169198719
Molecular Formula	C31H33F2N5O4S
Molecular Weight	609.70 g/mol
Exact Mass	609.22
IUPAC Name	(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES	[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1
InChI	InChI=1S/C31H33F2N5O4S/c1-16(25-11-18(15-43-25)27(34)35)37-29(41)24-12-19(42-30(32)33)14-38(24)26(39)13-36-28(40)17-8-9-21-20-6-4-5-7-22(20)31(2,3)23(21)10-17/h4-11,15-16,19,24,30H,12-14H2,1-3H3,(H3,34,35)(H,36,40)(H,37,41)/t16-,19-,24+/m1/s1
InChIKey	GZLGHIGTUROKMA-XKPFWTEKSA-N
XLogP	4.15
TPSA	137.61 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 169198719) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is GZLGHIGTUROKMA-XKPFWTEKSA-N. The full InChI is InChI=1S/C31H33F2N5O4S/c1-16(25-11-18(15-43-25)27(34)35)37-29(41)24-12-19(42-30(32)33)14-38(24)26(39)13-36-28(40)17-8-9-21-20-6-4-5-7-22(20)31(2,3)23(21)10-17/h4-11,15-16,19,24,30H,12-14H2,1-3H3,(H3,34,35)(H,36,40)(H,37,41)/t16-,19-,24+/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 609.70 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169198719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).