[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C47H52N6O9 — CID 59013326

IUPAC[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C47H52N6O9/c48-25-11-10-19-38(42(54)44-50-37-18-8-9-20-40(37)62-44)49-43(55)39-28-36(61-47(58)52-26-12-3-13-27-52)29-53(39)45(56)41(51-46(57)60-31-33-16-6-2-7-17-33)34-21-23-35(24-22-34)59-30-32-14-4-1-5-15-32/h1-2,4-9,14-18,20-24,36,38-39,41H,3,10-13,19,25-31,48H2,(H,49,55)(H,51,57)/t36-,38+,39+,41-/m1/s1
InChIKeyGVTDKHCFJXUORZ-SJUUQHJTSA-N
MW844.97 g/mol
LogP6.46
Rot. Bonds17

About [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 59013326) has the molecular formula C47H52N6O9 and a molecular weight of 844.97 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate
PubChem CID59013326
Molecular FormulaC47H52N6O9
Molecular Weight844.97 g/mol
Exact Mass844.38
IUPAC Name[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C47H52N6O9/c48-25-11-10-19-38(42(54)44-50-37-18-8-9-20-40(37)62-44)49-43(55)39-28-36(61-47(58)52-26-12-3-13-27-52)29-53(39)45(56)41(51-46(57)60-31-33-16-6-2-7-17-33)34-21-23-35(24-22-34)59-30-32-14-4-1-5-15-32/h1-2,4-9,14-18,20-24,36,38-39,41H,3,10-13,19,25-31,48H2,(H,49,55)(H,51,57)/t36-,38+,39+,41-/m1/s1
InChIKeyGVTDKHCFJXUORZ-SJUUQHJTSA-N
XLogP6.46
TPSA195.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 59013326) is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The canonical SMILES for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The InChIKey is GVTDKHCFJXUORZ-SJUUQHJTSA-N. The full InChI is InChI=1S/C47H52N6O9/c48-25-11-10-19-38(42(54)44-50-37-18-8-9-20-40(37)62-44)49-43(55)39-28-36(61-47(58)52-26-12-3-13-27-52)29-53(39)45(56)41(51-46(57)60-31-33-16-6-2-7-17-33)34-21-23-35(24-22-34)59-30-32-14-4-1-5-15-32/h1-2,4-9,14-18,20-24,36,38-39,41H,3,10-13,19,25-31,48H2,(H,49,55)(H,51,57)/t36-,38+,39+,41-/m1/s1.
What are the key properties of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 844.97 g/mol, XLogP of 6.46, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 59013326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).