(2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

C56H72N10O14S — CID 171408231

About (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

(2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (PubChem CID 171408231) has the molecular formula C56H72N10O14S and a molecular weight of 1141.31 g/mol. Its IUPAC name is (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• PubChem CID: 171408231
• Molecular Formula: C56H72N10O14S
• Molecular Weight: 1141.31 g/mol
• Exact Mass: 1140.50
• IUPAC Name: (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC(=O)N(CC)CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C56H72N10O14S/c1-8-56(74)40-24-43-50-38(29-66(43)53(72)39(40)30-78-54(56)73)36(37-23-44-45(80-33-79-44)25-42(37)61-50)20-22-65(11-4)48(69)31-77-32-60-47(68)28-57-51(70)41(18-15-16-21-64(9-2)10-3)62-52(71)49(34(5)6)63-46(67)19-14-12-13-17-35-26-58-55(59-27-35)81(7,75)76/h23-27,34,41,49,74H,8-12,14-16,18-22,28-33H2,1-7H3,(H,57,70)(H,60,68)(H,62,71)(H,63,67)/t41-,49-,56-/m0/s1
• InChIKey: OZDAPDFMDLLWIJ-LTOCOXAVSA-N
• XLogP: 1.96
• TPSA: 308.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.31
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (CID 171408231) is (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC(=O)N(CC)CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The InChIKey is OZDAPDFMDLLWIJ-LTOCOXAVSA-N. The full InChI is InChI=1S/C56H72N10O14S/c1-8-56(74)40-24-43-50-38(29-66(43)53(72)39(40)30-78-54(56)73)36(37-23-44-45(80-33-79-44)25-42(37)61-50)20-22-65(11-4)48(69)31-77-32-60-47(68)28-57-51(70)41(18-15-16-21-64(9-2)10-3)62-52(71)49(34(5)6)63-46(67)19-14-12-13-17-35-26-58-55(59-27-35)81(7,75)76/h23-27,34,41,49,74H,8-12,14-16,18-22,28-33H2,1-7H3,(H,57,70)(H,60,68)(H,62,71)(H,63,67)/t41-,49-,56-/m0/s1.

What are the key properties of (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

(2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide has a molecular weight of 1141.31 g/mol, XLogP of 1.96, 27 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(diethylamino)-N-[2-[[2-[ethyl-[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 171408231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).