(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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C58H77N13O14S — CID 167175147

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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 167175147) has the molecular formula C58H77N13O14S and a molecular weight of 1212.40 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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 167175147
• Molecular Formula: C58H77N13O14S
• Molecular Weight: 1212.40 g/mol
• Exact Mass: 1211.54
• 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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)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/C58H77N13O14S/c1-8-58(79)41-24-45-52-39(29-71(45)55(77)40(41)31-83-56(58)78)37(38-23-46-47(85-34-84-46)25-43(38)63-52)19-22-69(11-4)50(74)32-82-33-62-49(73)28-59-53(75)42(17-14-16-20-68(9-2)10-3)64-54(76)51(35(5)6)65-48(72)18-13-12-15-21-70-30-44(66-67-70)36-26-60-57(61-27-36)86(7,80)81/h23-27,30,35,42,51,79H,8-22,28-29,31-34H2,1-7H3,(H,59,75)(H,62,73)(H,64,76)(H,65,72)/t42-,51-,58-/m0/s1
• InChIKey: ZDIFINLSHIGOBQ-ZWAUEOHWSA-N
• XLogP: 2.26
• TPSA: 339.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.40
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 167175147) 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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is ZDIFINLSHIGOBQ-ZWAUEOHWSA-N. The full InChI is InChI=1S/C58H77N13O14S/c1-8-58(79)41-24-45-52-39(29-71(45)55(77)40(41)31-83-56(58)78)37(38-23-46-47(85-34-84-46)25-43(38)63-52)19-22-69(11-4)50(74)32-82-33-62-49(73)28-59-53(75)42(17-14-16-20-68(9-2)10-3)64-54(76)51(35(5)6)65-48(72)18-13-12-15-21-70-30-44(66-67-70)36-26-60-57(61-27-36)86(7,80)81/h23-27,30,35,42,51,79H,8-22,28-29,31-34H2,1-7H3,(H,59,75)(H,62,73)(H,64,76)(H,65,72)/t42-,51-,58-/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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide has a molecular weight of 1212.40 g/mol, XLogP of 2.26, 31 rotatable bonds, 5 hydrogen bond donors, and 22 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-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 167175147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).