(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

C38H44N6O4S — CID 11193639

IUPAC(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](NC2CCSCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C38H44N6O4S/c45-35-22-34(41-28-15-17-49-18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1
InChIKeySELLXVGFPXUZPW-ODRDEDCPSA-N
MW680.88 g/mol
LogP3.02
Rot. Bonds8

About (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11193639) has the molecular formula C38H44N6O4S and a molecular weight of 680.88 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

Compound Name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID11193639
Molecular FormulaC38H44N6O4S
Molecular Weight680.88 g/mol
Exact Mass680.31
IUPAC Name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](NC2CCSCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C38H44N6O4S/c45-35-22-34(41-28-15-17-49-18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1
InChIKeySELLXVGFPXUZPW-ODRDEDCPSA-N
XLogP3.02
TPSA144.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The IUPAC name of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11193639) is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.
What is the SMILES notation for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The canonical SMILES for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1C[C@@H](NC2CCSCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is SELLXVGFPXUZPW-ODRDEDCPSA-N. The full InChI is InChI=1S/C38H44N6O4S/c45-35-22-34(41-28-15-17-49-18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1.
What are the key properties of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 680.88 g/mol, XLogP of 3.02, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11193639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).