benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate

C66H86N10O12 — CID 15699501

About benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate

benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate (PubChem CID 15699501) has the molecular formula C66H86N10O12 and a molecular weight of 1211.47 g/mol. Its IUPAC name is benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
• PubChem CID: 15699501
• Molecular Formula: C66H86N10O12
• Molecular Weight: 1211.47 g/mol
• Exact Mass: 1210.64
• IUPAC Name: benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C66H86N10O12/c1-43(2)37-51-59(79)73-53(39-45-21-9-5-10-22-45)63(83)75-35-19-32-56(75)62(82)70-50(30-18-34-68-66(86)88-42-48-27-15-8-16-28-48)58(78)72-52(38-44(3)4)60(80)74-54(40-46-23-11-6-12-24-46)64(84)76-36-20-31-55(76)61(81)69-49(57(77)71-51)29-17-33-67-65(85)87-41-47-25-13-7-14-26-47/h5-16,21-28,43-44,49-56H,17-20,29-42H2,1-4H3,(H,67,85)(H,68,86)(H,69,81)(H,70,82)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t49-,50-,51-,52-,53+,54+,55-,56-/m0/s1
• InChIKey: BEYSAXQUJCJMME-YOWMNRFISA-N
• XLogP: 4.88
• TPSA: 291.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate (CID 15699501) is benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate?

The InChIKey is BEYSAXQUJCJMME-YOWMNRFISA-N. The full InChI is InChI=1S/C66H86N10O12/c1-43(2)37-51-59(79)73-53(39-45-21-9-5-10-22-45)63(83)75-35-19-32-56(75)62(82)70-50(30-18-34-68-66(86)88-42-48-27-15-8-16-28-48)58(78)72-52(38-44(3)4)60(80)74-54(40-46-23-11-6-12-24-46)64(84)76-36-20-31-55(76)61(81)69-49(57(77)71-51)29-17-33-67-65(85)87-41-47-25-13-7-14-26-47/h5-16,21-28,43-44,49-56H,17-20,29-42H2,1-4H3,(H,67,85)(H,68,86)(H,69,81)(H,70,82)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t49-,50-,51-,52-,53+,54+,55-,56-/m0/s1.

What are the key properties of benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate?

benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate has a molecular weight of 1211.47 g/mol, XLogP of 4.88, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate is sourced from PubChem (CID 15699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).