(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

About (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (PubChem CID 162151262) has the molecular formula C40H52N6O3S and a molecular weight of 696.96 g/mol. Its IUPAC name is (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

Molecular Properties

Compound Name	(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
PubChem CID	162151262
Molecular Formula	C40H52N6O3S
Molecular Weight	696.96 g/mol
Exact Mass	696.38
IUPAC Name	(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
SMILES	CCN1C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(C)cccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChI	InChI=1S/C40H52N6O3S/c1-3-46-35(22-31-26-43-33-17-6-5-16-32(31)33)39(48)45-25-30-15-10-12-27(2)38(30)50-37-19-7-4-14-29(37)24-44-34(18-11-21-42)36(47)23-28(40(46)49)13-8-9-20-41/h4-7,10,12,14-17,19,26,28,34-35,43-44H,3,8-9,11,13,18,20-25,41-42H2,1-2H3,(H,45,48)/t28-,34+,35+/m1/s1
InChIKey	ZLFXEDQSKNWOAU-IZLKISSISA-N
XLogP	5.62
TPSA	146.34 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The IUPAC name of (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (CID 162151262) is (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

What is the SMILES notation for (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The canonical SMILES for (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is CCN1C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(C)cccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The InChIKey is ZLFXEDQSKNWOAU-IZLKISSISA-N. The full InChI is InChI=1S/C40H52N6O3S/c1-3-46-35(22-31-26-43-33-17-6-5-16-32(31)33)39(48)45-25-30-15-10-12-27(2)38(30)50-37-19-7-4-14-29(37)24-44-34(18-11-21-42)36(47)23-28(40(46)49)13-8-9-20-41/h4-7,10,12,14-17,19,26,28,34-35,43-44H,3,8-9,11,13,18,20-25,41-42H2,1-2H3,(H,45,48)/t28-,34+,35+/m1/s1.

What are the key properties of (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione has a molecular weight of 696.96 g/mol, XLogP of 5.62, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-13-ethyl-12-(1H-indol-3-ylmethyl)-4-methyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 162151262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).