(14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

About (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

(14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (PubChem CID 129099031) has the molecular formula C35H41Cl2N7O3S and a molecular weight of 710.73 g/mol. Its IUPAC name is (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

Molecular Properties

Compound Name	(14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
PubChem CID	129099031
Molecular Formula	C35H41Cl2N7O3S
Molecular Weight	710.73 g/mol
Exact Mass	709.24
IUPAC Name	(14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
SMILES	CN1C(=O)[C@H](CCCCN)NC(=O)C(C)(C)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChI	InChI=1S/C35H41Cl2N7O3S/c1-35(2)34(47)43-28(12-6-7-13-38)33(46)44(3)29(16-22-18-40-27-11-5-4-10-25(22)27)31(45)41-19-23-15-24(36)17-26(37)30(23)48-32-21(20-42-35)9-8-14-39-32/h4-5,8-11,14-15,17-18,28-29,40,42H,6-7,12-13,16,19-20,38H2,1-3H3,(H,41,45)(H,43,47)/t28-,29-/m0/s1
InChIKey	WOPWWKODUKHCQR-VMPREFPWSA-N
XLogP	5.20
TPSA	145.24 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	5.20
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 (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The IUPAC name of (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (CID 129099031) is (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

What is the SMILES notation for (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The canonical SMILES for (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is CN1C(=O)[C@H](CCCCN)NC(=O)C(C)(C)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The InChIKey is WOPWWKODUKHCQR-VMPREFPWSA-N. The full InChI is InChI=1S/C35H41Cl2N7O3S/c1-35(2)34(47)43-28(12-6-7-13-38)33(46)44(3)29(16-22-18-40-27-11-5-4-10-25(22)27)31(45)41-19-23-15-24(36)17-26(37)30(23)48-32-21(20-42-35)9-8-14-39-32/h4-5,8-11,14-15,17-18,28-29,40,42H,6-7,12-13,16,19-20,38H2,1-3H3,(H,41,45)(H,43,47)/t28-,29-/m0/s1.

What are the key properties of (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

(14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione has a molecular weight of 710.73 g/mol, XLogP of 5.20, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-11,11,16-trimethyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is sourced from PubChem (CID 129099031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).