(3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C51H56ClN9O7S2 — CID 176835553

About (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 176835553) has the molecular formula C51H56ClN9O7S2 and a molecular weight of 1006.65 g/mol. Its IUPAC name is (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 176835553
• Molecular Formula: C51H56ClN9O7S2
• Molecular Weight: 1006.65 g/mol
• Exact Mass: 1005.34
• IUPAC Name: (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)N6C(C)=NNC56)ccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C51H56ClN9O7S2/c1-28-11-13-35(39(24-46(63)64)36-22-40-49(43(23-36)67-7)59(6)58-56-40)21-37(28)27-60-26-29(2)68-42-20-33(12-18-44(42)70(60,65)66)10-8-9-19-53-45(62)25-41-50-57-55-32(5)61(50)51-47(30(3)31(4)69-51)48(54-41)34-14-16-38(52)17-15-34/h11-18,20-23,29,39,41,50,57H,8-10,19,24-27H2,1-7H3,(H,53,62)(H,63,64)/t29-,39+,41+,50?/m1/s1
• InChIKey: CKBABPKFNSPZRV-MELRHYEDSA-N
• XLogP: 8.01
• TPSA: 192.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.65
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 176835553) is (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)N6C(C)=NNC56)ccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is CKBABPKFNSPZRV-MELRHYEDSA-N. The full InChI is InChI=1S/C51H56ClN9O7S2/c1-28-11-13-35(39(24-46(63)64)36-22-40-49(43(23-36)67-7)59(6)58-56-40)21-37(28)27-60-26-29(2)68-42-20-33(12-18-44(42)70(60,65)66)10-8-9-19-53-45(62)25-41-50-57-55-32(5)61(50)51-47(30(3)31(4)69-51)48(54-41)34-14-16-38(52)17-15-34/h11-18,20-23,29,39,41,50,57H,8-10,19,24-27H2,1-7H3,(H,53,62)(H,63,64)/t29-,39+,41+,50?/m1/s1.

What are the key properties of (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

(3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 1006.65 g/mol, XLogP of 8.01, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(4R)-7-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraen-9-yl]acetyl]amino]butyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 176835553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).