benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C55H74N8O12 — CID 162678042

IUPACbenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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](Cc2ccccc2)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/C55H74N8O12/c1-31(2)27-42-53(71)62(9)41(29-37-21-15-11-16-22-37)49(67)60-45(33(5)6)54(72)75-35(8)46(51(69)59-44(32(3)4)50(68)57-39-25-26-43(64)63(42)52(39)70)61-48(66)40(28-36-19-13-10-14-20-36)58-47(65)34(7)56-55(73)74-30-38-23-17-12-18-24-38/h10-24,31-35,39-46,64H,25-30H2,1-9H3,(H,56,73)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,66)/t34?,35-,39+,40+,41+,42+,43-,44+,45+,46+/m1/s1
InChIKeyUTEFZPPMNAQVQL-LUWCDXLHSA-N
MW1039.24 g/mol
LogP2.65
Rot. Bonds15

About benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 162678042) has the molecular formula C55H74N8O12 and a molecular weight of 1039.24 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID162678042
Molecular FormulaC55H74N8O12
Molecular Weight1039.24 g/mol
Exact Mass1038.54
IUPAC Namebenzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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](Cc2ccccc2)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/C55H74N8O12/c1-31(2)27-42-53(71)62(9)41(29-37-21-15-11-16-22-37)49(67)60-45(33(5)6)54(72)75-35(8)46(51(69)59-44(32(3)4)50(68)57-39-25-26-43(64)63(42)52(39)70)61-48(66)40(28-36-19-13-10-14-20-36)58-47(65)34(7)56-55(73)74-30-38-23-17-12-18-24-38/h10-24,31-35,39-46,64H,25-30H2,1-9H3,(H,56,73)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,66)/t34?,35-,39+,40+,41+,42+,43-,44+,45+,46+/m1/s1
InChIKeyUTEFZPPMNAQVQL-LUWCDXLHSA-N
XLogP2.65
TPSA270.98 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.24
LogP ≤ 52.65
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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 162678042) is benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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](Cc2ccccc2)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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is UTEFZPPMNAQVQL-LUWCDXLHSA-N. The full InChI is InChI=1S/C55H74N8O12/c1-31(2)27-42-53(71)62(9)41(29-37-21-15-11-16-22-37)49(67)60-45(33(5)6)54(72)75-35(8)46(51(69)59-44(32(3)4)50(68)57-39-25-26-43(64)63(42)52(39)70)61-48(66)40(28-36-19-13-10-14-20-36)58-47(65)34(7)56-55(73)74-30-38-23-17-12-18-24-38/h10-24,31-35,39-46,64H,25-30H2,1-9H3,(H,56,73)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,66)/t34?,35-,39+,40+,41+,42+,43-,44+,45+,46+/m1/s1.
What are the key properties of benzyl N-[1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1039.24 g/mol, XLogP of 2.65, 15 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-4,11-dimethyl-2-(2-methylpropyl)-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-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162678042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).