(2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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

C30H43N7O4S4 — CID 162873238

IUPAC(2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2
InChIInChI=1S/C30H43N7O4S4/c1-6-16(4)23-29-34-18(14-45-29)24(38)31-17(9-11-42-5)27-32-19(12-43-27)25(39)35-22(15(2)3)30(41)37-10-7-8-21(37)28-33-20(13-44-28)26(40)36-23/h14-17,19-23H,6-13H2,1-5H3,(H,31,38)(H,35,39)(H,36,40)/t16-,17-,19-,20-,21-,22-,23-/m0/s1
InChIKeyLSEYSXPYKIZRFF-CQETUWSJSA-N
MW693.99 g/mol
LogP3.37
Rot. Bonds6

About (2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 162873238) has the molecular formula C30H43N7O4S4 and a molecular weight of 693.99 g/mol. Its IUPAC name is (2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 CID162873238
Molecular FormulaC30H43N7O4S4
Molecular Weight693.99 g/mol
Exact Mass693.23
IUPAC Name(2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2
InChIInChI=1S/C30H43N7O4S4/c1-6-16(4)23-29-34-18(14-45-29)24(38)31-17(9-11-42-5)27-32-19(12-43-27)25(39)35-22(15(2)3)30(41)37-10-7-8-21(37)28-33-20(13-44-28)26(40)36-23/h14-17,19-23H,6-13H2,1-5H3,(H,31,38)(H,35,39)(H,36,40)/t16-,17-,19-,20-,21-,22-,23-/m0/s1
InChIKeyLSEYSXPYKIZRFF-CQETUWSJSA-N
XLogP3.37
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.99
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 162873238) is (2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2.
What is the InChIKey of (2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 LSEYSXPYKIZRFF-CQETUWSJSA-N. The full InChI is InChI=1S/C30H43N7O4S4/c1-6-16(4)23-29-34-18(14-45-29)24(38)31-17(9-11-42-5)27-32-19(12-43-27)25(39)35-22(15(2)3)30(41)37-10-7-8-21(37)28-33-20(13-44-28)26(40)36-23/h14-17,19-23H,6-13H2,1-5H3,(H,31,38)(H,35,39)(H,36,40)/t16-,17-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (2S,8S,11R,15S,22S,25R)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 693.99 g/mol, XLogP of 3.37, 6 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)-22-[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-8-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 162873238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).