methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H28N4O7S — CID 141451099

IUPACmethyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C22H28N4O7S/c1-13(12-34-14(2)27)21(29)24-8-4-5-18(24)20(28)23-25-11-16-9-17(26(31)32)7-6-15(16)10-19(25)22(30)33-3/h6-7,9,13,18-19H,4-5,8,10-12H2,1-3H3,(H,23,28)/t13-,18+,19?/m1/s1
InChIKeyHUUIUYMLNSYCGG-OJBAKJFDSA-N
MW492.55 g/mol
LogP1.43
Rot. Bonds7

About methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 141451099) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID141451099
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Namemethyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C22H28N4O7S/c1-13(12-34-14(2)27)21(29)24-8-4-5-18(24)20(28)23-25-11-16-9-17(26(31)32)7-6-15(16)10-19(25)22(30)33-3/h6-7,9,13,18-19H,4-5,8,10-12H2,1-3H3,(H,23,28)/t13-,18+,19?/m1/s1
InChIKeyHUUIUYMLNSYCGG-OJBAKJFDSA-N
XLogP1.43
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 141451099) is methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSC(C)=O.
What is the InChIKey of methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HUUIUYMLNSYCGG-OJBAKJFDSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-13(12-34-14(2)27)21(29)24-8-4-5-18(24)20(28)23-25-11-16-9-17(26(31)32)7-6-15(16)10-19(25)22(30)33-3/h6-7,9,13,18-19H,4-5,8,10-12H2,1-3H3,(H,23,28)/t13-,18+,19?/m1/s1.
What are the key properties of methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 141451099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).