benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate

C88H103N13O20 — CID 52912181

About benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate (PubChem CID 52912181) has the molecular formula C88H103N13O20 and a molecular weight of 1662.86 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
• PubChem CID: 52912181
• Molecular Formula: C88H103N13O20
• Molecular Weight: 1662.86 g/mol
• Exact Mass: 1661.74
• IUPAC Name: benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
• SMILES: COc1ccc(NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(NC(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCNC(=O)OCc5ccccc5)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C88H103N13O20/c1-114-73-41-37-61(49-65(73)77(90)102)96-82(107)70(34-18-22-46-92-86(111)119-54-58-27-11-6-12-28-58)99-79(104)67-51-63(39-43-75(67)116-3)98-84(109)72(36-20-24-48-94-88(113)121-56-60-31-15-8-16-32-60)101-80(105)68-52-64(40-44-76(68)117-4)97-83(108)71(35-19-23-47-93-87(112)120-55-59-29-13-7-14-30-59)100-78(103)66-50-62(38-42-74(66)115-2)95-81(106)69(89)33-17-21-45-91-85(110)118-53-57-25-9-5-10-26-57/h5-16,25-32,37-44,49-52,69-72H,17-24,33-36,45-48,53-56,89H2,1-4H3,(H2,90,102)(H,91,110)(H,92,111)(H,93,112)(H,94,113)(H,95,106)(H,96,107)(H,97,108)(H,98,109)(H,99,104)(H,100,103)(H,101,105)/t69-,70-,71-,72-/m0/s1
• InChIKey: AELULJCMDJMNIM-PMXBDCNTSA-N
• XLogP: 10.68
• TPSA: 463.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.86
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate (CID 52912181) is benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate is COc1ccc(NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(NC(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCNC(=O)OCc5ccccc5)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate?

The InChIKey is AELULJCMDJMNIM-PMXBDCNTSA-N. The full InChI is InChI=1S/C88H103N13O20/c1-114-73-41-37-61(49-65(73)77(90)102)96-82(107)70(34-18-22-46-92-86(111)119-54-58-27-11-6-12-28-58)99-79(104)67-51-63(39-43-75(67)116-3)98-84(109)72(36-20-24-48-94-88(113)121-56-60-31-15-8-16-32-60)101-80(105)68-52-64(40-44-76(68)117-4)97-83(108)71(35-19-23-47-93-87(112)120-55-59-29-13-7-14-30-59)100-78(103)66-50-62(38-42-74(66)115-2)95-81(106)69(89)33-17-21-45-91-85(110)118-53-57-25-9-5-10-26-57/h5-16,25-32,37-44,49-52,69-72H,17-24,33-36,45-48,53-56,89H2,1-4H3,(H2,90,102)(H,91,110)(H,92,111)(H,93,112)(H,94,113)(H,95,106)(H,96,107)(H,97,108)(H,98,109)(H,99,104)(H,100,103)(H,101,105)/t69-,70-,71-,72-/m0/s1.

What are the key properties of benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate has a molecular weight of 1662.86 g/mol, XLogP of 10.68, 47 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 52912181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).