[4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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

C55H62N8O12S — CID 171408390

About [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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 171408390) has the molecular formula C55H62N8O12S and a molecular weight of 1059.21 g/mol. Its IUPAC name is [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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: 171408390
• Molecular Formula: C55H62N8O12S
• Molecular Weight: 1059.21 g/mol
• Exact Mass: 1058.42
• IUPAC Name: [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCC#Cc2cnc(SC)nc2)cc1
• InChI: InChI=1S/C55H62N8O12S/c1-7-55(70)40-25-43-47-38(29-63(43)49(66)39(40)31-71-50(55)67)36(37-24-44-45(74-32-73-44)26-42(37)61-47)21-23-62(8-2)53(69)72-30-33-17-19-35(20-18-33)59-48(65)41(15-12-13-22-56-52(68)75-54(3,4)5)60-46(64)16-11-9-10-14-34-27-57-51(76-6)58-28-34/h17-20,24-28,41,70H,7-9,11-13,15-16,21-23,29-32H2,1-6H3,(H,56,68)(H,59,65)(H,60,64)/t41-,55-/m0/s1
• InChIKey: CVZTWKGEUUQCMB-QPFXFHNASA-N
• XLogP: 6.86
• TPSA: 251.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.21
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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 171408390) is [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCC#Cc2cnc(SC)nc2)cc1.

What is the InChIKey of [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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 CVZTWKGEUUQCMB-QPFXFHNASA-N. The full InChI is InChI=1S/C55H62N8O12S/c1-7-55(70)40-25-43-47-38(29-63(43)49(66)39(40)31-71-50(55)67)36(37-24-44-45(74-32-73-44)26-42(37)61-47)21-23-62(8-2)53(69)72-30-33-17-19-35(20-18-33)59-48(65)41(15-12-13-22-56-52(68)75-54(3,4)5)60-46(64)16-11-9-10-14-34-27-57-51(76-6)58-28-34/h17-20,24-28,41,70H,7-9,11-13,15-16,21-23,29-32H2,1-6H3,(H,56,68)(H,59,65)(H,60,64)/t41-,55-/m0/s1.

What are the key properties of [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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 1059.21 g/mol, XLogP of 6.86, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]hexanoyl]amino]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 171408390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).