(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide

C50H54N8O14S — CID 172514818

About (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 172514818) has the molecular formula C50H54N8O14S and a molecular weight of 1025.10 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 172514818
• Molecular Formula: C50H54N8O14S
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.36
• IUPAC Name: (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: [3H]C1CC(=O)N(CCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)Nc2ccc3nc4c(c5c3c2SC=C5)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)C1=O
• InChI: InChI=1S/C50H54N8O14S/c1-2-50(68)33-23-37-45-31(27-58(37)48(66)32(33)28-72-49(50)67)30-13-21-73-46-35(9-8-34(56-45)44(30)46)54-41(62)26-53-47(65)36(22-29-6-4-3-5-7-29)55-40(61)25-52-39(60)24-51-38(59)12-15-69-17-19-71-20-18-70-16-14-57-42(63)10-11-43(57)64/h3-9,13,21,23,36,68H,2,10-12,14-20,22,24-28H2,1H3,(H,51,59)(H,52,60)(H,53,65)(H,54,62)(H,55,61)/t36-,50-/m0/s1/i10T/t10?,36-,50-
• InChIKey: NALWDVNXHYPIIX-ZHZFHDEGSA-N
• XLogP: 0.76
• TPSA: 291.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 172514818) is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide is [3H]C1CC(=O)N(CCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)Nc2ccc3nc4c(c5c3c2SC=C5)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)C1=O.

What is the InChIKey of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is NALWDVNXHYPIIX-ZHZFHDEGSA-N. The full InChI is InChI=1S/C50H54N8O14S/c1-2-50(68)33-23-37-45-31(27-58(37)48(66)32(33)28-72-49(50)67)30-13-21-73-46-35(9-8-34(56-45)44(30)46)54-41(62)26-53-47(65)36(22-29-6-4-3-5-7-29)55-40(61)25-52-39(60)24-51-38(59)12-15-69-17-19-71-20-18-70-16-14-57-42(63)10-11-43(57)64/h3-9,13,21,23,36,68H,2,10-12,14-20,22,24-28H2,1H3,(H,51,59)(H,52,60)(H,53,65)(H,54,62)(H,55,61)/t36-,50-/m0/s1/i10T/t10?,36-,50-.

What are the key properties of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 1025.10 g/mol, XLogP of 0.76, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaen-19-yl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 172514818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).