(2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone

C29H41N7O4S4 — CID 10078274

IUPAC(2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
SMILESCSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC1=N2
InChIInChI=1S/C29H41N7O4S4/c1-14(2)21-28-33-17(13-44-28)23(37)30-16(8-10-41-5)26-31-18(11-42-26)25(39)35-22(15(3)4)29(40)36-9-6-7-20(36)27-32-19(12-43-27)24(38)34-21/h13-16,18-22H,6-12H2,1-5H3,(H,30,37)(H,34,38)(H,35,39)/t16-,18-,19-,20-,21-,22-/m0/s1
InChIKeyGALKRPSQRJNMSL-PLOPKLDOSA-N
MW679.96 g/mol
LogP2.98
Rot. Bonds5

About (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone

(2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone (PubChem CID 10078274) has the molecular formula C29H41N7O4S4 and a molecular weight of 679.96 g/mol. Its IUPAC name is (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone.

Molecular Properties

Compound Name(2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
PubChem CID10078274
Molecular FormulaC29H41N7O4S4
Molecular Weight679.96 g/mol
Exact Mass679.21
IUPAC Name(2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
SMILESCSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC1=N2
InChIInChI=1S/C29H41N7O4S4/c1-14(2)21-28-33-17(13-44-28)23(37)30-16(8-10-41-5)26-31-18(11-42-26)25(39)35-22(15(3)4)29(40)36-9-6-7-20(36)27-32-19(12-43-27)24(38)34-21/h13-16,18-22H,6-12H2,1-5H3,(H,30,37)(H,34,38)(H,35,39)/t16-,18-,19-,20-,21-,22-/m0/s1
InChIKeyGALKRPSQRJNMSL-PLOPKLDOSA-N
XLogP2.98
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.96
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone?
The IUPAC name of (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone (CID 10078274) is (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone.
What is the SMILES notation for (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone?
The canonical SMILES for (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone is CSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC1=N2.
What is the InChIKey of (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone?
The InChIKey is GALKRPSQRJNMSL-PLOPKLDOSA-N. The full InChI is InChI=1S/C29H41N7O4S4/c1-14(2)21-28-33-17(13-44-28)23(37)30-16(8-10-41-5)26-31-18(11-42-26)25(39)35-22(15(3)4)29(40)36-9-6-7-20(36)27-32-19(12-43-27)24(38)34-21/h13-16,18-22H,6-12H2,1-5H3,(H,30,37)(H,34,38)(H,35,39)/t16-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone?
(2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone has a molecular weight of 679.96 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,11R,15S,22S,25R)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone is sourced from PubChem (CID 10078274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).