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-piperidin-1-ylpiperidin-1-yl)acetamide

C45H56N8O5 — CID 10876489

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-piperidin-1-ylpiperidin-1-yl)acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C45H56N8O5/c54-41-27-40(50-42(55)30-52-22-18-35(19-23-52)53-20-10-3-11-21-53)43(56)47-29-34(24-31-12-4-1-5-13-31)48-44(57)38(25-32-14-6-2-7-15-32)51-45(58)39(49-41)26-33-28-46-37-17-9-8-16-36(33)37/h1-2,4-9,12-17,28,34-35,38-40,46H,3,10-11,18-27,29-30H2,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,51,58)/t34-,38+,39+,40-/m1/s1
InChIKeyKGHTWDQPGSOHJN-BPSUTHQGSA-N
MW788.99 g/mol
LogP2.61
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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)acetamide (PubChem CID 10876489) has the molecular formula C45H56N8O5 and a molecular weight of 788.99 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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)acetamide
PubChem CID10876489
Molecular FormulaC45H56N8O5
Molecular Weight788.99 g/mol
Exact Mass788.44
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-piperidin-1-ylpiperidin-1-yl)acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C45H56N8O5/c54-41-27-40(50-42(55)30-52-22-18-35(19-23-52)53-20-10-3-11-21-53)43(56)47-29-34(24-31-12-4-1-5-13-31)48-44(57)38(25-32-14-6-2-7-15-32)51-45(58)39(49-41)26-33-28-46-37-17-9-8-16-36(33)37/h1-2,4-9,12-17,28,34-35,38-40,46H,3,10-11,18-27,29-30H2,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,51,58)/t34-,38+,39+,40-/m1/s1
InChIKeyKGHTWDQPGSOHJN-BPSUTHQGSA-N
XLogP2.61
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 52.61
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-(4-piperidin-1-ylpiperidin-1-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-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)acetamide (CID 10876489) 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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)acetamide is O=C1C[C@@H](NC(=O)CN2CCC(N3CCCCC3)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-piperidin-1-ylpiperidin-1-yl)acetamide?
The InChIKey is KGHTWDQPGSOHJN-BPSUTHQGSA-N. The full InChI is InChI=1S/C45H56N8O5/c54-41-27-40(50-42(55)30-52-22-18-35(19-23-52)53-20-10-3-11-21-53)43(56)47-29-34(24-31-12-4-1-5-13-31)48-44(57)38(25-32-14-6-2-7-15-32)51-45(58)39(49-41)26-33-28-46-37-17-9-8-16-36(33)37/h1-2,4-9,12-17,28,34-35,38-40,46H,3,10-11,18-27,29-30H2,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,51,58)/t34-,38+,39+,40-/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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)acetamide has a molecular weight of 788.99 g/mol, XLogP of 2.61, 10 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-(4-piperidin-1-ylpiperidin-1-yl)acetamide is sourced from PubChem (CID 10876489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).