benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate

C32H45N5O8 — CID 69490515

IUPACbenzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(N)CNC(=O)CO[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)c2ccccn2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H45N5O8/c1-31(2,3)44-28(39)25(33)17-35-27(38)21-42-24-16-23(36(19-24)29(40)43-20-22-12-8-7-9-13-22)18-37(26-14-10-11-15-34-26)30(41)45-32(4,5)6/h7-15,23-25H,16-21,33H2,1-6H3,(H,35,38)/t23-,24-,25?/m0/s1
InChIKeyOBSHXZSUEVMVRS-JWDFLIAJSA-N
MW627.74 g/mol
LogP3.40
Rot. Bonds11

About benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 69490515) has the molecular formula C32H45N5O8 and a molecular weight of 627.74 g/mol. Its IUPAC name is benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID69490515
Molecular FormulaC32H45N5O8
Molecular Weight627.74 g/mol
Exact Mass627.33
IUPAC Namebenzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(N)CNC(=O)CO[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)c2ccccn2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H45N5O8/c1-31(2,3)44-28(39)25(33)17-35-27(38)21-42-24-16-23(36(19-24)29(40)43-20-22-12-8-7-9-13-22)18-37(26-14-10-11-15-34-26)30(41)45-32(4,5)6/h7-15,23-25H,16-21,33H2,1-6H3,(H,35,38)/t23-,24-,25?/m0/s1
InChIKeyOBSHXZSUEVMVRS-JWDFLIAJSA-N
XLogP3.40
TPSA162.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 69490515) is benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C(N)CNC(=O)CO[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)c2ccccn2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OBSHXZSUEVMVRS-JWDFLIAJSA-N. The full InChI is InChI=1S/C32H45N5O8/c1-31(2,3)44-28(39)25(33)17-35-27(38)21-42-24-16-23(36(19-24)29(40)43-20-22-12-8-7-9-13-22)18-37(26-14-10-11-15-34-26)30(41)45-32(4,5)6/h7-15,23-25H,16-21,33H2,1-6H3,(H,35,38)/t23-,24-,25?/m0/s1.
What are the key properties of benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 627.74 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69490515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).