2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid

C30H41N3O7 — CID 67337307

IUPAC2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCC(=O)O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H41N3O7/c1-20-13-23(15-22-17-32(27(36)39-29(2,3)4)18-24(22)38-19-26(34)35)31-25(14-20)33(28(37)40-30(5,6)7)16-21-11-9-8-10-12-21/h8-14,22,24H,15-19H2,1-7H3,(H,34,35)/t22-,24+/m1/s1
InChIKeyNQHDKZWHDRYCJT-VWNXMTODSA-N
MW555.67 g/mol
LogP5.21
Rot. Bonds8

About 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid

2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 67337307) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
PubChem CID67337307
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Name2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCC(=O)O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H41N3O7/c1-20-13-23(15-22-17-32(27(36)39-29(2,3)4)18-24(22)38-19-26(34)35)31-25(14-20)33(28(37)40-30(5,6)7)16-21-11-9-8-10-12-21/h8-14,22,24H,15-19H2,1-7H3,(H,34,35)/t22-,24+/m1/s1
InChIKeyNQHDKZWHDRYCJT-VWNXMTODSA-N
XLogP5.21
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 59414886
tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate
CID 67337425
tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate
CID 59721745
tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate
CID 66624685
tert-butyl (3R,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 54577421
tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
CID 70847628
tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 123634386
tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate
CID 89027318
tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 70847522
3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid
CID 123617214
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (3S,4S)-3-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 25208888

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid (CID 67337307) is 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCC(=O)O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is NQHDKZWHDRYCJT-VWNXMTODSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-20-13-23(15-22-17-32(27(36)39-29(2,3)4)18-24(22)38-19-26(34)35)31-25(14-20)33(28(37)40-30(5,6)7)16-21-11-9-8-10-12-21/h8-14,22,24H,15-19H2,1-7H3,(H,34,35)/t22-,24+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 555.67 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 67337307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).