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

C54H72N8O12 — CID 162678041

IUPACbenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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
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](c2ccccc2)[C@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C54H72N8O12/c1-30(2)27-40-52(70)61(9)39(28-35-19-13-10-14-20-35)48(66)59-43(32(5)6)53(71)74-45(37-23-17-12-18-24-37)44(50(68)58-42(31(3)4)49(67)57-38-25-26-41(63)62(40)51(38)69)60-47(65)33(7)55-46(64)34(8)56-54(72)73-29-36-21-15-11-16-22-36/h10-24,30-34,38-45,63H,25-29H2,1-9H3,(H,55,64)(H,56,72)(H,57,67)(H,58,68)(H,59,66)(H,60,65)/t33-,34?,38-,39-,40-,41+,42-,43-,44-,45+/m0/s1
InChIKeyCNUQWXKBOTXSTQ-SHRLYCCHSA-N
MW1025.21 g/mol
LogP2.78
Rot. Bonds14

About benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 162678041) has the molecular formula C54H72N8O12 and a molecular weight of 1025.21 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 Namebenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 CID162678041
Molecular FormulaC54H72N8O12
Molecular Weight1025.21 g/mol
Exact Mass1024.53
IUPAC Namebenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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
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](c2ccccc2)[C@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C54H72N8O12/c1-30(2)27-40-52(70)61(9)39(28-35-19-13-10-14-20-35)48(66)59-43(32(5)6)53(71)74-45(37-23-17-12-18-24-37)44(50(68)58-42(31(3)4)49(67)57-38-25-26-41(63)62(40)51(38)69)60-47(65)33(7)55-46(64)34(8)56-54(72)73-29-36-21-15-11-16-22-36/h10-24,30-34,38-45,63H,25-29H2,1-9H3,(H,55,64)(H,56,72)(H,57,67)(H,58,68)(H,59,66)(H,60,65)/t33-,34?,38-,39-,40-,41+,42-,43-,44-,45+/m0/s1
InChIKeyCNUQWXKBOTXSTQ-SHRLYCCHSA-N
XLogP2.78
TPSA270.98 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.21
LogP ≤ 52.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 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-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 162678041) is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](c2ccccc2)[C@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C(C)C)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-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 CNUQWXKBOTXSTQ-SHRLYCCHSA-N. The full InChI is InChI=1S/C54H72N8O12/c1-30(2)27-40-52(70)61(9)39(28-35-19-13-10-14-20-35)48(66)59-43(32(5)6)53(71)74-45(37-23-17-12-18-24-37)44(50(68)58-42(31(3)4)49(67)57-38-25-26-41(63)62(40)51(38)69)60-47(65)33(7)55-46(64)34(8)56-54(72)73-29-36-21-15-11-16-22-36/h10-24,30-34,38-45,63H,25-29H2,1-9H3,(H,55,64)(H,56,72)(H,57,67)(H,58,68)(H,59,66)(H,60,65)/t33-,34?,38-,39-,40-,41+,42-,43-,44-,45+/m0/s1.
What are the key properties of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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)-5-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 1025.21 g/mol, XLogP of 2.78, 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-benzyl-21-hydroxy-4-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-11-phenyl-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 162678041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).