[4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate

C50H58N8O15S — CID 170076420

About [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate

[4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate (PubChem CID 170076420) has the molecular formula C50H58N8O15S and a molecular weight of 1043.12 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate
• PubChem CID: 170076420
• Molecular Formula: C50H58N8O15S
• Molecular Weight: 1043.12 g/mol
• Exact Mass: 1042.37
• IUPAC Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCOCCOCCN2C(=O)CC(S)C2=O)cc1)OCO3
• InChI: InChI=1S/C50H58N8O15S/c1-3-50(67)34-19-37-43-32(23-58(37)46(63)33(34)25-70-48(50)65)31(30-18-38-39(73-26-72-38)20-36(30)55-43)22-52-49(66)71-24-28-7-9-29(10-8-28)54-45(62)35(6-4-5-12-51)56-44(61)27(2)53-41(59)11-14-68-16-17-69-15-13-57-42(60)21-40(74)47(57)64/h7-10,18-20,27,35,40,67,74H,3-6,11-17,21-26,51H2,1-2H3,(H,52,66)(H,53,59)(H,54,62)(H,56,61)/t27-,35-,40?,50-/m0/s1
• InChIKey: JHVACBOEPFLKGK-PVZNKIOZSA-N
• XLogP: 1.77
• TPSA: 307.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.12
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate (CID 170076420) is [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCOCCOCCN2C(=O)CC(S)C2=O)cc1)OCO3.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate?

The InChIKey is JHVACBOEPFLKGK-PVZNKIOZSA-N. The full InChI is InChI=1S/C50H58N8O15S/c1-3-50(67)34-19-37-43-32(23-58(37)46(63)33(34)25-70-48(50)65)31(30-18-38-39(73-26-72-38)20-36(30)55-43)22-52-49(66)71-24-28-7-9-29(10-8-28)54-45(62)35(6-4-5-12-51)56-44(61)27(2)53-41(59)11-14-68-16-17-69-15-13-57-42(60)21-40(74)47(57)64/h7-10,18-20,27,35,40,67,74H,3-6,11-17,21-26,51H2,1-2H3,(H,52,66)(H,53,59)(H,54,62)(H,56,61)/t27-,35-,40?,50-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate?

[4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate has a molecular weight of 1043.12 g/mol, XLogP of 1.77, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]hexanoyl]amino]phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate is sourced from PubChem (CID 170076420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).