N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide

C61H86N10O22S — CID 169323061

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide (PubChem CID 169323061) has the molecular formula C61H86N10O22S and a molecular weight of 1343.47 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide
• PubChem CID: 169323061
• Molecular Formula: C61H86N10O22S
• Molecular Weight: 1343.47 g/mol
• Exact Mass: 1342.56
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cnc(S(C)(=O)=O)nc1)C(C)C)OCO3
• InChI: InChI=1S/C61H86N10O22S/c1-5-61(79)45-29-48-54-43(35-71(48)58(77)44(45)36-91-59(61)78)42(41-28-49-50(93-38-92-49)30-47(41)68-54)33-64-51(72)34-65-56(75)46(8-6-7-9-62)69-57(76)53(39(2)3)70-52(73)37-90-27-26-89-25-24-88-23-22-87-21-20-86-19-18-85-17-16-84-15-14-83-13-12-82-11-10-63-55(74)40-31-66-60(67-32-40)94(4,80)81/h28-32,39,46,53,79H,5-27,33-38,62H2,1-4H3,(H,63,74)(H,64,72)(H,65,75)(H,69,76)(H,70,73)/t46-,53-,61-/m0/s1
• InChIKey: ZRGXDWLTVCKMOT-QSXSDASXSA-N
• XLogP: -0.93
• TPSA: 414.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.47
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide (CID 169323061) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cnc(S(C)(=O)=O)nc1)C(C)C)OCO3.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide?

The InChIKey is ZRGXDWLTVCKMOT-QSXSDASXSA-N. The full InChI is InChI=1S/C61H86N10O22S/c1-5-61(79)45-29-48-54-43(35-71(48)58(77)44(45)36-91-59(61)78)42(41-28-49-50(93-38-92-49)30-47(41)68-54)33-64-51(72)34-65-56(75)46(8-6-7-9-62)69-57(76)53(39(2)3)70-52(73)37-90-27-26-89-25-24-88-23-22-87-21-20-86-19-18-85-17-16-84-15-14-83-13-12-82-11-10-63-55(74)40-31-66-60(67-32-40)94(4,80)81/h28-32,39,46,53,79H,5-27,33-38,62H2,1-4H3,(H,63,74)(H,64,72)(H,65,75)(H,69,76)(H,70,73)/t46-,53-,61-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide?

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide has a molecular weight of 1343.47 g/mol, XLogP of -0.93, 45 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-amino-1-[[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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylsulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 169323061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).