(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid

C24H27ClFN3O6S2 — CID 70329578

IUPAC(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid
SMILESN/C(=C\SC(F)[C@H]1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCc1cc(Cc2ccccc2Cl)cs1)C(=O)O
InChIInChI=1S/C24H27ClFN3O6S2/c25-16-5-2-1-4-14(16)8-13-9-15(36-11-13)10-28-22(32)19(30)20(31)23(33)29-7-3-6-18(29)21(26)37-12-17(27)24(34)35/h1-2,4-5,9,11-12,18-21,30-31H,3,6-8,10,27H2,(H,28,32)(H,34,35)/b17-12-/t18-,19-,20-,21?/m1/s1
InChIKeyDJMSUJLZKXDEGT-CPWKVPIUSA-N
MW572.08 g/mol
LogP2.23
Rot. Bonds11

About (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid

(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid (PubChem CID 70329578) has the molecular formula C24H27ClFN3O6S2 and a molecular weight of 572.08 g/mol. Its IUPAC name is (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid
PubChem CID70329578
Molecular FormulaC24H27ClFN3O6S2
Molecular Weight572.08 g/mol
Exact Mass571.10
IUPAC Name(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid
SMILESN/C(=C\SC(F)[C@H]1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCc1cc(Cc2ccccc2Cl)cs1)C(=O)O
InChIInChI=1S/C24H27ClFN3O6S2/c25-16-5-2-1-4-14(16)8-13-9-15(36-11-13)10-28-22(32)19(30)20(31)23(33)29-7-3-6-18(29)21(26)37-12-17(27)24(34)35/h1-2,4-5,9,11-12,18-21,30-31H,3,6-8,10,27H2,(H,28,32)(H,34,35)/b17-12-/t18-,19-,20-,21?/m1/s1
InChIKeyDJMSUJLZKXDEGT-CPWKVPIUSA-N
XLogP2.23
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.08
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid (CID 70329578) is (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid is N/C(=C\SC(F)[C@H]1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCc1cc(Cc2ccccc2Cl)cs1)C(=O)O.
What is the InChIKey of (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid?
The InChIKey is DJMSUJLZKXDEGT-CPWKVPIUSA-N. The full InChI is InChI=1S/C24H27ClFN3O6S2/c25-16-5-2-1-4-14(16)8-13-9-15(36-11-13)10-28-22(32)19(30)20(31)23(33)29-7-3-6-18(29)21(26)37-12-17(27)24(34)35/h1-2,4-5,9,11-12,18-21,30-31H,3,6-8,10,27H2,(H,28,32)(H,34,35)/b17-12-/t18-,19-,20-,21?/m1/s1.
What are the key properties of (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid?
(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid has a molecular weight of 572.08 g/mol, XLogP of 2.23, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 70329578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).