(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate

C28H35N5O8-2 — CID 11882292

IUPAC(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1
InChIInChI=1S/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/p-2/t16-,17-,18-,19+,21-,22-/m0/s1
InChIKeyJAJQAQRSIDMYEE-XUCMERPOSA-L
MW569.62 g/mol
LogP-2.47
Rot. Bonds8

About (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate

(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate (PubChem CID 11882292) has the molecular formula C28H35N5O8-2 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
PubChem CID11882292
Molecular FormulaC28H35N5O8-2
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1
InChIInChI=1S/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/p-2/t16-,17-,18-,19+,21-,22-/m0/s1
InChIKeyJAJQAQRSIDMYEE-XUCMERPOSA-L
XLogP-2.47
TPSA184.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate (CID 11882292) is (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate is Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1.
What is the InChIKey of (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is JAJQAQRSIDMYEE-XUCMERPOSA-L. The full InChI is InChI=1S/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/p-2/t16-,17-,18-,19+,21-,22-/m0/s1.
What are the key properties of (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 569.62 g/mol, XLogP of -2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11882292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).