(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate

C23H26N4O9-2 — CID 11882143

IUPAC(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
SMILESO=C(N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1)c1ccco1
InChIInChI=1S/C23H28N4O9/c28-18(26-10-13(8-15(26)22(32)33)24-20(30)12-3-4-12)5-6-19(29)27-11-14(9-16(27)23(34)35)25-21(31)17-2-1-7-36-17/h1-2,7,12-16H,3-6,8-11H2,(H,24,30)(H,25,31)(H,32,33)(H,34,35)/p-2/t13-,14-,15-,16-/m0/s1
InChIKeyHMUFERWGSHQKRY-VGWMRTNUSA-L
MW502.48 g/mol
LogP-3.25
Rot. Bonds9

About (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate

(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate (PubChem CID 11882143) has the molecular formula C23H26N4O9-2 and a molecular weight of 502.48 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
PubChem CID11882143
Molecular FormulaC23H26N4O9-2
Molecular Weight502.48 g/mol
Exact Mass502.17
IUPAC Name(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
SMILESO=C(N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1)c1ccco1
InChIInChI=1S/C23H28N4O9/c28-18(26-10-13(8-15(26)22(32)33)24-20(30)12-3-4-12)5-6-19(29)27-11-14(9-16(27)23(34)35)25-21(31)17-2-1-7-36-17/h1-2,7,12-16H,3-6,8-11H2,(H,24,30)(H,25,31)(H,32,33)(H,34,35)/p-2/t13-,14-,15-,16-/m0/s1
InChIKeyHMUFERWGSHQKRY-VGWMRTNUSA-L
XLogP-3.25
TPSA192.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 5-3.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
CID 3749818
1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
CID 3736820
(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 11882298
N-(thiolan-3-yl)furan-2-carboxamide
CID 103708637
N-cyclooctylfuran-2-carboxamide
CID 790432
N-(1-ethylazetidin-3-yl)furan-2-carboxamide
CID 130639837
N-(3-aminocyclobutyl)furan-2-carboxamide
CID 43594882
(2S,4R)-N,N-diethyl-4-(furan-2-carbonylamino)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 72840620
(2S,4S)-1-[2-[2-[(2S,4S)-2-carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid
CID 11882311
N-(3,5-dimethylcyclohexyl)furan-2-carboxamide
CID 64722741
N-(4-bromocyclohexyl)furan-2-carboxamide
CID 114309141
ethyl N-[4-(furan-2-carbonylamino)cyclohexyl]carbamate
CID 100613530

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate (CID 11882143) is (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate is O=C(N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1)c1ccco1.
What is the InChIKey of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is HMUFERWGSHQKRY-VGWMRTNUSA-L. The full InChI is InChI=1S/C23H28N4O9/c28-18(26-10-13(8-15(26)22(32)33)24-20(30)12-3-4-12)5-6-19(29)27-11-14(9-16(27)23(34)35)25-21(31)17-2-1-7-36-17/h1-2,7,12-16H,3-6,8-11H2,(H,24,30)(H,25,31)(H,32,33)(H,34,35)/p-2/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 502.48 g/mol, XLogP of -3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11882143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).