methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate

C32H38N4O8 — CID 10008826

IUPACmethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)oc2c1
InChIInChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-14-13-21(31(40)42-5)16-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
InChIKeyVQGVXSOUZIRJMQ-RNXOBYDBSA-N
MW606.68 g/mol
LogP3.88
Rot. Bonds11

About methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate

methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate (PubChem CID 10008826) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate
PubChem CID10008826
Molecular FormulaC32H38N4O8
Molecular Weight606.68 g/mol
Exact Mass606.27
IUPAC Namemethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)oc2c1
InChIInChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-14-13-21(31(40)42-5)16-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
InChIKeyVQGVXSOUZIRJMQ-RNXOBYDBSA-N
XLogP3.88
TPSA157.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate (CID 10008826) is methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)oc2c1.
What is the InChIKey of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate?
The InChIKey is VQGVXSOUZIRJMQ-RNXOBYDBSA-N. The full InChI is InChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-14-13-21(31(40)42-5)16-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate?
methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 10008826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).