methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C24H35N5O5 — CID 11865813

IUPACmethyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cccn1C
InChIInChI=1S/C24H35N5O5/c1-27-13-6-10-18(27)21(30)29-15-12-17(26-24(33)25-16-8-4-3-5-9-16)20(29)22(31)28-14-7-11-19(28)23(32)34-2/h6,10,13,16-17,19-20H,3-5,7-9,11-12,14-15H2,1-2H3,(H2,25,26,33)/t17-,19+,20-/m0/s1
InChIKeyVIXAPHJTGWMDNR-SXLOBPIMSA-N
MW473.57 g/mol
LogP1.40
Rot. Bonds5

About methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 11865813) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID11865813
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Namemethyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cccn1C
InChIInChI=1S/C24H35N5O5/c1-27-13-6-10-18(27)21(30)29-15-12-17(26-24(33)25-16-8-4-3-5-9-16)20(29)22(31)28-14-7-11-19(28)23(32)34-2/h6,10,13,16-17,19-20H,3-5,7-9,11-12,14-15H2,1-2H3,(H2,25,26,33)/t17-,19+,20-/m0/s1
InChIKeyVIXAPHJTGWMDNR-SXLOBPIMSA-N
XLogP1.40
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 11865813) is methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cccn1C.
What is the InChIKey of methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is VIXAPHJTGWMDNR-SXLOBPIMSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-27-13-6-10-18(27)21(30)29-15-12-17(26-24(33)25-16-8-4-3-5-9-16)20(29)22(31)28-14-7-11-19(28)23(32)34-2/h6,10,13,16-17,19-20H,3-5,7-9,11-12,14-15H2,1-2H3,(H2,25,26,33)/t17-,19+,20-/m0/s1.
What are the key properties of methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11865813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).