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

C52H66N8O12 — CID 162678062

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](C2CC2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)[C@@H](C)OC1=O
InChIInChI=1S/C52H66N8O12/c1-29(2)41-51(69)72-32(5)42(57-45(63)30(3)53-44(62)31(4)54-52(70)71-28-35-20-14-9-15-21-35)47(65)58-43(36-22-23-36)48(66)55-37-24-25-40(61)60(49(37)67)39(27-34-18-12-8-13-19-34)50(68)59(6)38(46(64)56-41)26-33-16-10-7-11-17-33/h7-21,29-32,36-43,61H,22-28H2,1-6H3,(H,53,62)(H,54,70)(H,55,66)(H,56,64)(H,57,63)(H,58,65)/t30-,31-,32+,37-,38-,39-,40+,41-,42-,43-/m0/s1
InChIKeyHUXWLOXAZAETFZ-SWSYVJNFSA-N
MW995.14 g/mol
LogP1.38
Rot. Bonds13

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

benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 162678062) has the molecular formula C52H66N8O12 and a molecular weight of 995.14 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID162678062
Molecular FormulaC52H66N8O12
Molecular Weight995.14 g/mol
Exact Mass994.48
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](C2CC2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)[C@@H](C)OC1=O
InChIInChI=1S/C52H66N8O12/c1-29(2)41-51(69)72-32(5)42(57-45(63)30(3)53-44(62)31(4)54-52(70)71-28-35-20-14-9-15-21-35)47(65)58-43(36-22-23-36)48(66)55-37-24-25-40(61)60(49(37)67)39(27-34-18-12-8-13-19-34)50(68)59(6)38(46(64)56-41)26-33-16-10-7-11-17-33/h7-21,29-32,36-43,61H,22-28H2,1-6H3,(H,53,62)(H,54,70)(H,55,66)(H,56,64)(H,57,63)(H,58,65)/t30-,31-,32+,37-,38-,39-,40+,41-,42-,43-/m0/s1
InChIKeyHUXWLOXAZAETFZ-SWSYVJNFSA-N
XLogP1.38
TPSA270.98 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.14
LogP ≤ 51.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-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-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 162678062) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-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-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-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)NC(=O)[C@H](C2CC2)NC(=O)[C@@H](NC(=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)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HUXWLOXAZAETFZ-SWSYVJNFSA-N. The full InChI is InChI=1S/C52H66N8O12/c1-29(2)41-51(69)72-32(5)42(57-45(63)30(3)53-44(62)31(4)54-52(70)71-28-35-20-14-9-15-21-35)47(65)58-43(36-22-23-36)48(66)55-37-24-25-40(61)60(49(37)67)39(27-34-18-12-8-13-19-34)50(68)59(6)38(46(64)56-41)26-33-16-10-7-11-17-33/h7-21,29-32,36-43,61H,22-28H2,1-6H3,(H,53,62)(H,54,70)(H,55,66)(H,56,64)(H,57,63)(H,58,65)/t30-,31-,32+,37-,38-,39-,40+,41-,42-,43-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 995.14 g/mol, XLogP of 1.38, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-15-cyclopropyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162678062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).