benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate

C50H49N5O7 — CID 139822193

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(C(=O)NCCCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C50H49N5O7/c56-46(51-28-16-27-36-17-6-1-7-18-36)41-31-42(52-47(57)44(29-37-19-8-2-9-20-37)54-49(59)61-34-39-23-12-4-13-24-39)33-43(32-41)53-48(58)45(30-38-21-10-3-11-22-38)55-50(60)62-35-40-25-14-5-15-26-40/h1-15,17-26,31-33,44-45H,16,27-30,34-35H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,55,60)/t44-,45-/m0/s1
InChIKeyGEQKOSMVDPXRDD-GSVOJQHPSA-N
MW831.97 g/mol
LogP8.00
Rot. Bonds19

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate (PubChem CID 139822193) has the molecular formula C50H49N5O7 and a molecular weight of 831.97 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate
PubChem CID139822193
Molecular FormulaC50H49N5O7
Molecular Weight831.97 g/mol
Exact Mass831.36
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(C(=O)NCCCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C50H49N5O7/c56-46(51-28-16-27-36-17-6-1-7-18-36)41-31-42(52-47(57)44(29-37-19-8-2-9-20-37)54-49(59)61-34-39-23-12-4-13-24-39)33-43(32-41)53-48(58)45(30-38-21-10-3-11-22-38)55-50(60)62-35-40-25-14-5-15-26-40/h1-15,17-26,31-33,44-45H,16,27-30,34-35H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,55,60)/t44-,45-/m0/s1
InChIKeyGEQKOSMVDPXRDD-GSVOJQHPSA-N
XLogP8.00
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.97
LogP ≤ 58.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate (CID 139822193) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(C(=O)NCCCc2ccccc2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate?
The InChIKey is GEQKOSMVDPXRDD-GSVOJQHPSA-N. The full InChI is InChI=1S/C50H49N5O7/c56-46(51-28-16-27-36-17-6-1-7-18-36)41-31-42(52-47(57)44(29-37-19-8-2-9-20-37)54-49(59)61-34-39-23-12-4-13-24-39)33-43(32-41)53-48(58)45(30-38-21-10-3-11-22-38)55-50(60)62-35-40-25-14-5-15-26-40/h1-15,17-26,31-33,44-45H,16,27-30,34-35H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,55,60)/t44-,45-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate has a molecular weight of 831.97 g/mol, XLogP of 8.00, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 139822193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).