benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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

C53H70N8O12 — CID 162678040

IUPACbenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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
SMILESCC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C53H70N8O12/c1-30(2)26-41-51(69)60(8)40(28-36-20-14-10-15-21-36)48(66)58-43(31(3)4)52(70)73-34(7)44(59-46(64)32(5)54-45(63)33(6)55-53(71)72-29-37-22-16-11-17-23-37)49(67)57-39(27-35-18-12-9-13-19-35)47(65)56-38-24-25-42(62)61(41)50(38)68/h9-23,30-34,38-44,62H,24-29H2,1-8H3,(H,54,63)(H,55,71)(H,56,65)(H,57,67)(H,58,66)(H,59,64)/t32-,33?,34+,38-,39-,40-,41-,42+,43-,44-/m0/s1
InChIKeyKSIIQMVMFXSAAT-YVWHDEEASA-N
MW1011.19 g/mol
LogP2.01
Rot. Bonds14

About benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 162678040) has the molecular formula C53H70N8O12 and a molecular weight of 1011.19 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 Namebenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 CID162678040
Molecular FormulaC53H70N8O12
Molecular Weight1011.19 g/mol
Exact Mass1010.51
IUPAC Namebenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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
SMILESCC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C53H70N8O12/c1-30(2)26-41-51(69)60(8)40(28-36-20-14-10-15-21-36)48(66)58-43(31(3)4)52(70)73-34(7)44(59-46(64)32(5)54-45(63)33(6)55-53(71)72-29-37-22-16-11-17-23-37)49(67)57-39(27-35-18-12-9-13-19-35)47(65)56-38-24-25-42(62)61(41)50(38)68/h9-23,30-34,38-44,62H,24-29H2,1-8H3,(H,54,63)(H,55,71)(H,56,65)(H,57,67)(H,58,66)(H,59,64)/t32-,33?,34+,38-,39-,40-,41-,42+,43-,44-/m0/s1
InChIKeyKSIIQMVMFXSAAT-YVWHDEEASA-N
XLogP2.01
TPSA270.98 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.19
LogP ≤ 52.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 162678040) is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O.
What is the InChIKey of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 KSIIQMVMFXSAAT-YVWHDEEASA-N. The full InChI is InChI=1S/C53H70N8O12/c1-30(2)26-41-51(69)60(8)40(28-36-20-14-10-15-21-36)48(66)58-43(31(3)4)52(70)73-34(7)44(59-46(64)32(5)54-45(63)33(6)55-53(71)72-29-37-22-16-11-17-23-37)49(67)57-39(27-35-18-12-9-13-19-35)47(65)56-38-24-25-42(62)61(41)50(38)68/h9-23,30-34,38-44,62H,24-29H2,1-8H3,(H,54,63)(H,55,71)(H,56,65)(H,57,67)(H,58,66)(H,59,64)/t32-,33?,34+,38-,39-,40-,41-,42+,43-,44-/m0/s1.
What are the key properties of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 1011.19 g/mol, XLogP of 2.01, 14 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)-5,15-dibenzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-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 162678040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).