[4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate

C50H58N8O10S — CID 174221728

About [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate

[4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate (PubChem CID 174221728) has the molecular formula C50H58N8O10S and a molecular weight of 963.13 g/mol. Its IUPAC name is [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate
• PubChem CID: 174221728
• Molecular Formula: C50H58N8O10S
• Molecular Weight: 963.13 g/mol
• Exact Mass: 962.40
• IUPAC Name: [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate
• SMILES: CCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)OCc1ccc(C(N)[C@H](CCCCN)NCCCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1
• InChI: InChI=1S/C50H58N8O10S/c1-4-50(62)38-23-41-45-36(27-58(41)46(59)37(38)29-65-47(50)60)34(35-22-42-43(68-30-67-42)24-40(35)56-45)18-21-57(5-2)49(61)66-28-31-14-16-33(17-15-31)44(52)39(13-9-10-19-51)53-20-11-7-6-8-12-32-25-54-48(55-26-32)69(3,63)64/h14-17,22-26,39,44,53,62H,4-7,9-11,13,18-21,27-30,51-52H2,1-3H3/t39-,44?,50-/m0/s1
• InChIKey: PEQAWSCMOIURFR-CKIRKCHQSA-N
• XLogP: 4.51
• TPSA: 253.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.13
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate?

The IUPAC name of [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate (CID 174221728) is [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate.

What is the SMILES notation for [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate?

The canonical SMILES for [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate is CCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)OCc1ccc(C(N)[C@H](CCCCN)NCCCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1.

What is the InChIKey of [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate?

The InChIKey is PEQAWSCMOIURFR-CKIRKCHQSA-N. The full InChI is InChI=1S/C50H58N8O10S/c1-4-50(62)38-23-41-45-36(27-58(41)46(59)37(38)29-65-47(50)60)34(35-22-42-43(68-30-67-42)24-40(35)56-45)18-21-57(5-2)49(61)66-28-31-14-16-33(17-15-31)44(52)39(13-9-10-19-51)53-20-11-7-6-8-12-32-25-54-48(55-26-32)69(3,63)64/h14-17,22-26,39,44,53,62H,4-7,9-11,13,18-21,27-30,51-52H2,1-3H3/t39-,44?,50-/m0/s1.

What are the key properties of [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate?

[4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate has a molecular weight of 963.13 g/mol, XLogP of 4.51, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-1,6-diamino-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynylamino]hexyl]phenyl]methyl N-ethyl-N-[2-[(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]ethyl]carbamate is sourced from PubChem (CID 174221728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).