benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate

C71H82N6O11 — CID 102153538

About benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate

benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate (PubChem CID 102153538) has the molecular formula C71H82N6O11 and a molecular weight of 1195.47 g/mol. Its IUPAC name is benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate
• PubChem CID: 102153538
• Molecular Formula: C71H82N6O11
• Molecular Weight: 1195.47 g/mol
• Exact Mass: 1194.60
• IUPAC Name: benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate
• SMILES: O=C(NCCCc1cc(CCCNC(=O)OCc2ccccc2)cc(C(=O)NCCCc2cc(CO)cc(CCCNC(=O)c3cc(CCCNC(=O)OCc4ccccc4)cc(CCCNC(=O)OCc4ccccc4)c3)c2)c1)OCc1ccccc1
• InChI: InChI=1S/C71H82N6O11/c78-48-63-42-57(27-13-33-72-66(79)64-44-59(29-15-35-74-68(81)85-49-53-19-5-1-6-20-53)40-60(45-64)30-16-36-75-69(82)86-50-54-21-7-2-8-22-54)39-58(43-63)28-14-34-73-67(80)65-46-61(31-17-37-76-70(83)87-51-55-23-9-3-10-24-55)41-62(47-65)32-18-38-77-71(84)88-52-56-25-11-4-12-26-56/h1-12,19-26,39-47,78H,13-18,27-38,48-52H2,(H,72,79)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84)
• InChIKey: MOUMMBIEDFLXFY-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 231.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.47
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate (CID 102153538) is benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate is O=C(NCCCc1cc(CCCNC(=O)OCc2ccccc2)cc(C(=O)NCCCc2cc(CO)cc(CCCNC(=O)c3cc(CCCNC(=O)OCc4ccccc4)cc(CCCNC(=O)OCc4ccccc4)c3)c2)c1)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate?

The InChIKey is MOUMMBIEDFLXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H82N6O11/c78-48-63-42-57(27-13-33-72-66(79)64-44-59(29-15-35-74-68(81)85-49-53-19-5-1-6-20-53)40-60(45-64)30-16-36-75-69(82)86-50-54-21-7-2-8-22-54)39-58(43-63)28-14-34-73-67(80)65-46-61(31-17-37-76-70(83)87-51-55-23-9-3-10-24-55)41-62(47-65)32-18-38-77-71(84)88-52-56-25-11-4-12-26-56/h1-12,19-26,39-47,78H,13-18,27-38,48-52H2,(H,72,79)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84).

What are the key properties of benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate?

benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate has a molecular weight of 1195.47 g/mol, XLogP of 11.34, 35 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate is sourced from PubChem (CID 102153538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).