(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

C26H36N6O9S — CID 46939732

IUPAC(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
SMILESCS(=O)(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C\C(=O)N[C@H](C(N)=O)CCNC1=O
InChIInChI=1S/C26H36N6O9S/c1-42(39,40)12-9-18-24(36)28-10-8-17(23(27)35)29-21(33)6-7-22(34)30-19(13-15-4-5-15)25(37)32-20(26(38)31-18)14-16-3-2-11-41-16/h2-3,6-7,11,15,17-20H,4-5,8-10,12-14H2,1H3,(H2,27,35)(H,28,36)(H,29,33)(H,30,34)(H,31,38)(H,32,37)/b7-6-/t17-,18-,19-,20-/m0/s1
InChIKeyAAOKYWGYCYOXKD-XFZXQLSQSA-N
MW608.67 g/mol
LogP-2.44
Rot. Bonds8

About (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide (PubChem CID 46939732) has the molecular formula C26H36N6O9S and a molecular weight of 608.67 g/mol. Its IUPAC name is (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
PubChem CID46939732
Molecular FormulaC26H36N6O9S
Molecular Weight608.67 g/mol
Exact Mass608.23
IUPAC Name(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
SMILESCS(=O)(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C\C(=O)N[C@H](C(N)=O)CCNC1=O
InChIInChI=1S/C26H36N6O9S/c1-42(39,40)12-9-18-24(36)28-10-8-17(23(27)35)29-21(33)6-7-22(34)30-19(13-15-4-5-15)25(37)32-20(26(38)31-18)14-16-3-2-11-41-16/h2-3,6-7,11,15,17-20H,4-5,8-10,12-14H2,1H3,(H2,27,35)(H,28,36)(H,29,33)(H,30,34)(H,31,38)(H,32,37)/b7-6-/t17-,18-,19-,20-/m0/s1
InChIKeyAAOKYWGYCYOXKD-XFZXQLSQSA-N
XLogP-2.44
TPSA235.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
The IUPAC name of (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide (CID 46939732) is (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide.
What is the SMILES notation for (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
The canonical SMILES for (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide is CS(=O)(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C\C(=O)N[C@H](C(N)=O)CCNC1=O.
What is the InChIKey of (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
The InChIKey is AAOKYWGYCYOXKD-XFZXQLSQSA-N. The full InChI is InChI=1S/C26H36N6O9S/c1-42(39,40)12-9-18-24(36)28-10-8-17(23(27)35)29-21(33)6-7-22(34)30-19(13-15-4-5-15)25(37)32-20(26(38)31-18)14-16-3-2-11-41-16/h2-3,6-7,11,15,17-20H,4-5,8-10,12-14H2,1H3,(H2,27,35)(H,28,36)(H,29,33)(H,30,34)(H,31,38)(H,32,37)/b7-6-/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide has a molecular weight of 608.67 g/mol, XLogP of -2.44, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide is sourced from PubChem (CID 46939732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).