methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate

C20H29N5O4 — CID 11840913

IUPACmethyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1
InChIInChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChIKeyUSDCNOQKDUFKRD-IKGGRYGDSA-N
MW403.48 g/mol
LogP0.67
Rot. Bonds6

About methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate

methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate (PubChem CID 11840913) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
PubChem CID11840913
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Namemethyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1
InChIInChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChIKeyUSDCNOQKDUFKRD-IKGGRYGDSA-N
XLogP0.67
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate (CID 11840913) is methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1.
What is the InChIKey of methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
The InChIKey is USDCNOQKDUFKRD-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1.
What are the key properties of methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?
methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 403.48 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 11840913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).