(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide

C29H39F3N6O6S2 — CID 59765328

IUPAC(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(OC(F)(F)F)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C29H39F3N6O6S2/c1-46(41,42)37-23(8-4-18-10-12-35-13-11-18)28(40)38-16-21(43-17-19-2-5-20(6-3-19)44-29(30,31)32)14-24(38)27(39)36-15-22-7-9-25(45-22)26(33)34/h2-3,5-7,9,18,21,23-24,35,37H,4,8,10-17H2,1H3,(H3,33,34)(H,36,39)/t21-,23-,24+/m1/s1
InChIKeyBATNSCCFLPBWET-JRFVFWCSSA-N
MW688.80 g/mol
LogP2.43
Rot. Bonds14

About (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide (PubChem CID 59765328) has the molecular formula C29H39F3N6O6S2 and a molecular weight of 688.80 g/mol. Its IUPAC name is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide
PubChem CID59765328
Molecular FormulaC29H39F3N6O6S2
Molecular Weight688.80 g/mol
Exact Mass688.23
IUPAC Name(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(OC(F)(F)F)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C29H39F3N6O6S2/c1-46(41,42)37-23(8-4-18-10-12-35-13-11-18)28(40)38-16-21(43-17-19-2-5-20(6-3-19)44-29(30,31)32)14-24(38)27(39)36-15-22-7-9-25(45-22)26(33)34/h2-3,5-7,9,18,21,23-24,35,37H,4,8,10-17H2,1H3,(H3,33,34)(H,36,39)/t21-,23-,24+/m1/s1
InChIKeyBATNSCCFLPBWET-JRFVFWCSSA-N
XLogP2.43
TPSA175.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.80
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide (CID 59765328) is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(OC(F)(F)F)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.
What is the InChIKey of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide?
The InChIKey is BATNSCCFLPBWET-JRFVFWCSSA-N. The full InChI is InChI=1S/C29H39F3N6O6S2/c1-46(41,42)37-23(8-4-18-10-12-35-13-11-18)28(40)38-16-21(43-17-19-2-5-20(6-3-19)44-29(30,31)32)14-24(38)27(39)36-15-22-7-9-25(45-22)26(33)34/h2-3,5-7,9,18,21,23-24,35,37H,4,8,10-17H2,1H3,(H3,33,34)(H,36,39)/t21-,23-,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide has a molecular weight of 688.80 g/mol, XLogP of 2.43, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).