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-(1-oxo-1,4-thiazinan-4-yl)acetamide

C39H45N7O6S — CID 11400251

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-(1-oxo-1,4-thiazinan-4-yl)acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCS(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C39H45N7O6S/c47-35-22-34(44-36(48)25-46-15-17-53(52)18-16-46)37(49)41-24-29(19-26-9-3-1-4-10-26)42-38(50)32(20-27-11-5-2-6-12-27)45-39(51)33(43-35)21-28-23-40-31-14-8-7-13-30(28)31/h1-14,23,29,32-34,40H,15-22,24-25H2,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,45,51)/t29-,32+,33+,34-/m1/s1
InChIKeyUAEFQRFIAQDXBM-ODRDEDCPSA-N
MW739.90 g/mol
LogP0.72
Rot. Bonds9

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-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-yl)acetamide (PubChem CID 11400251) has the molecular formula C39H45N7O6S and a molecular weight of 739.90 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-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-yl)acetamide
PubChem CID11400251
Molecular FormulaC39H45N7O6S
Molecular Weight739.90 g/mol
Exact Mass739.32
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-(1-oxo-1,4-thiazinan-4-yl)acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCS(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C39H45N7O6S/c47-35-22-34(44-36(48)25-46-15-17-53(52)18-16-46)37(49)41-24-29(19-26-9-3-1-4-10-26)42-38(50)32(20-27-11-5-2-6-12-27)45-39(51)33(43-35)21-28-23-40-31-14-8-7-13-30(28)31/h1-14,23,29,32-34,40H,15-22,24-25H2,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,45,51)/t29-,32+,33+,34-/m1/s1
InChIKeyUAEFQRFIAQDXBM-ODRDEDCPSA-N
XLogP0.72
TPSA181.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.90
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(1-oxo-1,4-thiazinan-4-yl)acetamide with MolForge

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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-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-yl)acetamide (CID 11400251) 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-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-yl)acetamide is O=C1C[C@@H](NC(=O)CN2CCS(=O)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-(1-oxo-1,4-thiazinan-4-yl)acetamide?
The InChIKey is UAEFQRFIAQDXBM-ODRDEDCPSA-N. The full InChI is InChI=1S/C39H45N7O6S/c47-35-22-34(44-36(48)25-46-15-17-53(52)18-16-46)37(49)41-24-29(19-26-9-3-1-4-10-26)42-38(50)32(20-27-11-5-2-6-12-27)45-39(51)33(43-35)21-28-23-40-31-14-8-7-13-30(28)31/h1-14,23,29,32-34,40H,15-22,24-25H2,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,45,51)/t29-,32+,33+,34-/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-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-yl)acetamide has a molecular weight of 739.90 g/mol, XLogP of 0.72, 9 rotatable bonds, 6 hydrogen bond donors, and 7 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-(1-oxo-1,4-thiazinan-4-yl)acetamide is sourced from PubChem (CID 11400251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).