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-hydroxypiperidin-1-yl)acetamide

C40H47N7O6 — CID 11764349

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-hydroxypiperidin-1-yl)acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCC(O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C40H47N7O6/c48-30-15-17-47(18-16-30)25-37(50)45-35-22-36(49)44-34(21-28-23-41-32-14-8-7-13-31(28)32)40(53)46-33(20-27-11-5-2-6-12-27)39(52)43-29(24-42-38(35)51)19-26-9-3-1-4-10-26/h1-14,23,29-30,33-35,41,48H,15-22,24-25H2,(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,53)/t29-,33+,34+,35-/m1/s1
InChIKeyUUKKYOLHPNEYSN-OGICNVKRSA-N
MW721.86 g/mol
LogP1.11
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-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)acetamide (PubChem CID 11764349) has the molecular formula C40H47N7O6 and a molecular weight of 721.86 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-hydroxypiperidin-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-hydroxypiperidin-1-yl)acetamide
PubChem CID11764349
Molecular FormulaC40H47N7O6
Molecular Weight721.86 g/mol
Exact Mass721.36
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-hydroxypiperidin-1-yl)acetamide
SMILESO=C1C[C@@H](NC(=O)CN2CCC(O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C40H47N7O6/c48-30-15-17-47(18-16-30)25-37(50)45-35-22-36(49)44-34(21-28-23-41-32-14-8-7-13-31(28)32)40(53)46-33(20-27-11-5-2-6-12-27)39(52)43-29(24-42-38(35)51)19-26-9-3-1-4-10-26/h1-14,23,29-30,33-35,41,48H,15-22,24-25H2,(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,53)/t29-,33+,34+,35-/m1/s1
InChIKeyUUKKYOLHPNEYSN-OGICNVKRSA-N
XLogP1.11
TPSA184.76 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 51.11
H-Bond Donors ≤ 57
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-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl)acetamide (CID 11764349) 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-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl)acetamide is O=C1C[C@@H](NC(=O)CN2CCC(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-(4-hydroxypiperidin-1-yl)acetamide?
The InChIKey is UUKKYOLHPNEYSN-OGICNVKRSA-N. The full InChI is InChI=1S/C40H47N7O6/c48-30-15-17-47(18-16-30)25-37(50)45-35-22-36(49)44-34(21-28-23-41-32-14-8-7-13-31(28)32)40(53)46-33(20-27-11-5-2-6-12-27)39(52)43-29(24-42-38(35)51)19-26-9-3-1-4-10-26/h1-14,23,29-30,33-35,41,48H,15-22,24-25H2,(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,53)/t29-,33+,34+,35-/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-hydroxypiperidin-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-hydroxypiperidin-1-yl)acetamide has a molecular weight of 721.86 g/mol, XLogP of 1.11, 9 rotatable bonds, 7 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-hydroxypiperidin-1-yl)acetamide is sourced from PubChem (CID 11764349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).