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

C54H68N6O12 — CID 159803749

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

benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 159803749) has the molecular formula C54H68N6O12 and a molecular weight of 993.17 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 159803749
• Molecular Formula: C54H68N6O12
• Molecular Weight: 993.17 g/mol
• Exact Mass: 992.49
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)CC(=O)[C@H](C2CC2)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)[C@@H](C)OC1=O
• InChI: InChI=1S/C54H68N6O12/c1-31(2)46-53(69)72-34(5)40(29-43(61)32(3)55-48(64)33(4)56-54(70)71-30-37-20-14-9-15-21-37)49(65)58-47(38-22-23-38)44(62)28-39-24-25-45(63)60(51(39)67)42(27-36-18-12-8-13-19-36)52(68)59(6)41(50(66)57-46)26-35-16-10-7-11-17-35/h7-21,31-34,38-42,45-47,63H,22-30H2,1-6H3,(H,55,64)(H,56,70)(H,57,66)(H,58,65)/t32-,33-,34+,39+,40-,41-,42-,45+,46-,47-/m0/s1
• InChIKey: DXGOQDADCQWWOA-PUUXNNNCSA-N
• XLogP: 3.56
• TPSA: 246.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.17
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 159803749) is benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)CC(=O)[C@H](C2CC2)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)[C@@H](C)OC1=O.

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

The InChIKey is DXGOQDADCQWWOA-PUUXNNNCSA-N. The full InChI is InChI=1S/C54H68N6O12/c1-31(2)46-53(69)72-34(5)40(29-43(61)32(3)55-48(64)33(4)56-54(70)71-30-37-20-14-9-15-21-37)49(65)58-47(38-22-23-38)44(62)28-39-24-25-45(63)60(51(39)67)42(27-36-18-12-8-13-19-36)52(68)59(6)41(50(66)57-46)26-35-16-10-7-11-17-35/h7-21,31-34,38-42,45-47,63H,22-30H2,1-6H3,(H,55,64)(H,56,70)(H,57,66)(H,58,65)/t32-,33-,34+,39+,40-,41-,42-,45+,46-,47-/m0/s1.

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

benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 993.17 g/mol, XLogP of 3.56, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-4-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 159803749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).