3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid

C51H60ClN9O9S2 — CID 166726108

About 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid

3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid (PubChem CID 166726108) has the molecular formula C51H60ClN9O9S2 and a molecular weight of 1042.68 g/mol. Its IUPAC name is 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid
• PubChem CID: 166726108
• Molecular Formula: C51H60ClN9O9S2
• Molecular Weight: 1042.68 g/mol
• Exact Mass: 1041.36
• IUPAC Name: 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid
• SMILES: CNc1c(NN)cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)c2)cc1OC
• InChI: InChI=1S/C51H60ClN9O9S2/c1-30-8-9-35(41(27-46(63)64)36-25-42(57-53)49(54-5)44(26-36)67-7)24-37(30)29-60(6)72(65,66)40-16-14-39(15-17-40)70-23-22-69-21-20-68-19-18-55-45(62)28-43-50-59-58-33(4)61(50)51-47(31(2)32(3)71-51)48(56-43)34-10-12-38(52)13-11-34/h8-17,24-26,41,43,54,57H,18-23,27-29,53H2,1-7H3,(H,55,62)(H,63,64)/t41?,43-/m0/s1
• InChIKey: ORLUOPHRHCVWTF-FMMKXHLHSA-N
• XLogP: 7.49
• TPSA: 233.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.68
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?

The IUPAC name of 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid (CID 166726108) is 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid is CNc1c(NN)cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)c2)cc1OC.

What is the InChIKey of 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?

The InChIKey is ORLUOPHRHCVWTF-FMMKXHLHSA-N. The full InChI is InChI=1S/C51H60ClN9O9S2/c1-30-8-9-35(41(27-46(63)64)36-25-42(57-53)49(54-5)44(26-36)67-7)24-37(30)29-60(6)72(65,66)40-16-14-39(15-17-40)70-23-22-69-21-20-68-19-18-55-45(62)28-43-50-59-58-33(4)61(50)51-47(31(2)32(3)71-51)48(56-43)34-10-12-38(52)13-11-34/h8-17,24-26,41,43,54,57H,18-23,27-29,53H2,1-7H3,(H,55,62)(H,63,64)/t41?,43-/m0/s1.

What are the key properties of 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?

3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid has a molecular weight of 1042.68 g/mol, XLogP of 7.49, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[4-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid is sourced from PubChem (CID 166726108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).