benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C52H68N8O12 — CID 162678044

About benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 162678044) has the molecular formula C52H68N8O12 and a molecular weight of 997.16 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162678044
• Molecular Formula: C52H68N8O12
• Molecular Weight: 997.16 g/mol
• Exact Mass: 996.50
• IUPAC Name: benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C52H68N8O12/c1-29(2)41-47(65)55-37-24-25-40(61)60(49(37)67)39(27-35-20-14-10-15-21-35)50(68)59(8)38(26-34-18-12-9-13-19-34)46(64)57-42(30(3)4)51(69)72-33(7)43(48(66)56-41)58-45(63)31(5)53-44(62)32(6)54-52(70)71-28-36-22-16-11-17-23-36/h9-23,29-33,37-43,61H,24-28H2,1-8H3,(H,53,62)(H,54,70)(H,55,65)(H,56,66)(H,57,64)(H,58,63)/t31-,32?,33+,37-,38-,39-,40+,41-,42-,43-/m0/s1
• InChIKey: QBGDJDLPQVRMIP-GYBUNCRFSA-N
• XLogP: 1.62
• TPSA: 270.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.16
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 162678044) is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QBGDJDLPQVRMIP-GYBUNCRFSA-N. The full InChI is InChI=1S/C52H68N8O12/c1-29(2)41-47(65)55-37-24-25-40(61)60(49(37)67)39(27-35-20-14-10-15-21-35)50(68)59(8)38(26-34-18-12-9-13-19-34)46(64)57-42(30(3)4)51(69)72-33(7)43(48(66)56-41)58-45(63)31(5)53-44(62)32(6)54-52(70)71-28-36-22-16-11-17-23-36/h9-23,29-33,37-43,61H,24-28H2,1-8H3,(H,53,62)(H,54,70)(H,55,65)(H,56,66)(H,57,64)(H,58,63)/t31-,32?,33+,37-,38-,39-,40+,41-,42-,43-/m0/s1.

What are the key properties of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 997.16 g/mol, XLogP of 1.62, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162678044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).