methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C25H33N5O6 — CID 7128129

IUPACmethyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C25H33N5O6/c1-15(2)20(24(33)36-5)28-22(31)21-18(11-13-30(21)23(32)19-10-7-12-29(19)3)27-25(34)26-16-8-6-9-17(14-16)35-4/h6-10,12,14-15,18,20-21H,11,13H2,1-5H3,(H,28,31)(H2,26,27,34)/t18-,20+,21-/m0/s1
InChIKeyJLQZCERPHJEFFO-TYPHKJRUSA-N
MW499.57 g/mol
LogP1.75
Rot. Bonds8

About methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 7128129) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID7128129
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Namemethyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C25H33N5O6/c1-15(2)20(24(33)36-5)28-22(31)21-18(11-13-30(21)23(32)19-10-7-12-29(19)3)27-25(34)26-16-8-6-9-17(14-16)35-4/h6-10,12,14-15,18,20-21H,11,13H2,1-5H3,(H,28,31)(H2,26,27,34)/t18-,20+,21-/m0/s1
InChIKeyJLQZCERPHJEFFO-TYPHKJRUSA-N
XLogP1.75
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 7128129) is methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cccn1C)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is JLQZCERPHJEFFO-TYPHKJRUSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-15(2)20(24(33)36-5)28-22(31)21-18(11-13-30(21)23(32)19-10-7-12-29(19)3)27-25(34)26-16-8-6-9-17(14-16)35-4/h6-10,12,14-15,18,20-21H,11,13H2,1-5H3,(H,28,31)(H2,26,27,34)/t18-,20+,21-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 499.57 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7128129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).