N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide

C44H54N8O6S — CID 11491634

IUPACN-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCC(N3CCS(=O)CC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C44H54N8O6S/c53-40-26-39(49-41(54)29-51-17-15-34(16-18-51)52-19-21-59(58)22-20-52)42(55)46-28-33(23-30-9-3-1-4-10-30)47-43(56)37(24-31-11-5-2-6-12-31)50-44(57)38(48-40)25-32-27-45-36-14-8-7-13-35(32)36/h1-14,27,33-34,37-39,45H,15-26,28-29H2,(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,50,57)/t33-,37+,38+,39-/m1/s1
InChIKeyPZCYLTFYSMEGDY-QJMCPCMJSA-N
MW823.03 g/mol
LogP1.18
Rot. Bonds10

About N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide

N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide (PubChem CID 11491634) has the molecular formula C44H54N8O6S and a molecular weight of 823.03 g/mol. Its IUPAC name is N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide
PubChem CID11491634
Molecular FormulaC44H54N8O6S
Molecular Weight823.03 g/mol
Exact Mass822.39
IUPAC NameN-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCC(N3CCS(=O)CC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C44H54N8O6S/c53-40-26-39(49-41(54)29-51-17-15-34(16-18-51)52-19-21-59(58)22-20-52)42(55)46-28-33(23-30-9-3-1-4-10-30)47-43(56)37(24-31-11-5-2-6-12-31)50-44(57)38(48-40)25-32-27-45-36-14-8-7-13-35(32)36/h1-14,27,33-34,37-39,45H,15-26,28-29H2,(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,50,57)/t33-,37+,38+,39-/m1/s1
InChIKeyPZCYLTFYSMEGDY-QJMCPCMJSA-N
XLogP1.18
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide with MolForge

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Related Compounds

(2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11411829
(2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride
CID 11181078
(8R)-5,8-dibenzyl-12-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 177390652
(2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 177489593
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 102011966
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid
CID 11480156
2-amino-N-[(3S,6R,9S,12R,14R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-14-yl]acetamide
CID 153475179
6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid
CID 45485793
(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 139382824
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide (CID 11491634) is N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide is O=C1C[C@@H](NC(=O)CN2CCC(N3CCS(=O)CC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide?
The InChIKey is PZCYLTFYSMEGDY-QJMCPCMJSA-N. The full InChI is InChI=1S/C44H54N8O6S/c53-40-26-39(49-41(54)29-51-17-15-34(16-18-51)52-19-21-59(58)22-20-52)42(55)46-28-33(23-30-9-3-1-4-10-30)47-43(56)37(24-31-11-5-2-6-12-31)50-44(57)38(48-40)25-32-27-45-36-14-8-7-13-35(32)36/h1-14,27,33-34,37-39,45H,15-26,28-29H2,(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,50,57)/t33-,37+,38+,39-/m1/s1.
What are the key properties of N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide?
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide has a molecular weight of 823.03 g/mol, XLogP of 1.18, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 11491634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).