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

C35H41Cl2N9O4S — CID 130298357

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

[(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea (PubChem CID 130298357) has the molecular formula C35H41Cl2N9O4S and a molecular weight of 754.75 g/mol. Its IUPAC name is [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea.

Molecular Properties

• Compound Name: [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea
• PubChem CID: 130298357
• Molecular Formula: C35H41Cl2N9O4S
• Molecular Weight: 754.75 g/mol
• Exact Mass: 753.24
• IUPAC Name: [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CNC(N)=O)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C35H41Cl2N9O4S/c1-46-29(14-21-17-41-26-9-3-2-8-24(21)26)32(48)43-18-22-13-23(36)15-25(37)30(22)51-33-20(7-6-12-40-33)16-42-28(19-44-35(39)50)31(47)45-27(34(46)49)10-4-5-11-38/h2-3,6-9,12-13,15,17,27-29,41-42H,4-5,10-11,14,16,18-19,38H2,1H3,(H,43,48)(H,45,47)(H3,39,44,50)/t27-,28-,29-/m0/s1
• InChIKey: UZGZGUKWWQWLNF-AWCRTANDSA-N
• XLogP: 3.46
• TPSA: 200.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.75
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea?

The IUPAC name of [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea (CID 130298357) is [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea.

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

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

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

The InChIKey is UZGZGUKWWQWLNF-AWCRTANDSA-N. The full InChI is InChI=1S/C35H41Cl2N9O4S/c1-46-29(14-21-17-41-26-9-3-2-8-24(21)26)32(48)43-18-22-13-23(36)15-25(37)30(22)51-33-20(7-6-12-40-33)16-42-28(19-44-35(39)50)31(47)45-27(34(46)49)10-4-5-11-38/h2-3,6-9,12-13,15,17,27-29,41-42H,4-5,10-11,14,16,18-19,38H2,1H3,(H,43,48)(H,45,47)(H3,39,44,50)/t27-,28-,29-/m0/s1.

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

[(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea has a molecular weight of 754.75 g/mol, XLogP of 3.46, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea is sourced from PubChem (CID 130298357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).