(2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C55H68N12O13S — CID 167175279

About (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-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-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 167175279) has the molecular formula C55H68N12O13S and a molecular weight of 1137.29 g/mol. Its IUPAC name is (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-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-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 167175279
• Molecular Formula: C55H68N12O13S
• Molecular Weight: 1137.29 g/mol
• Exact Mass: 1136.47
• IUPAC Name: (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-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#Cc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C55H68N12O13S/c1-7-55(74)39-23-43-49-37(28-67(43)52(72)38(39)30-78-53(55)73)35(36-22-44-45(80-32-79-44)24-41(36)60-49)16-15-21-77-31-59-47(69)27-56-50(70)40(17-12-14-19-65(8-2)9-3)61-51(71)48(33(4)5)62-46(68)18-11-10-13-20-66-29-42(63-64-66)34-25-57-54(58-26-34)81(6,75)76/h22-26,29,33,40,48,74H,7-14,17-21,27-28,30-32H2,1-6H3,(H,56,70)(H,59,69)(H,61,71)(H,62,68)/t40-,48-,55-/m0/s1
• InChIKey: YGUUYRWYALLCQD-XAAFPVHOSA-N
• XLogP: 2.22
• TPSA: 319.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.29
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-[3-[(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]prop-2-ynoxymethylamino]-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-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 167175279) is (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-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-[3-[(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]prop-2-ynoxymethylamino]-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-[3-[(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]prop-2-ynoxymethylamino]-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#Cc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is YGUUYRWYALLCQD-XAAFPVHOSA-N. The full InChI is InChI=1S/C55H68N12O13S/c1-7-55(74)39-23-43-49-37(28-67(43)52(72)38(39)30-78-53(55)73)35(36-22-44-45(80-32-79-44)24-41(36)60-49)16-15-21-77-31-59-47(69)27-56-50(70)40(17-12-14-19-65(8-2)9-3)61-51(71)48(33(4)5)62-46(68)18-11-10-13-20-66-29-42(63-64-66)34-25-57-54(58-26-34)81(6,75)76/h22-26,29,33,40,48,74H,7-14,17-21,27-28,30-32H2,1-6H3,(H,56,70)(H,59,69)(H,61,71)(H,62,68)/t40-,48-,55-/m0/s1.

What are the key properties of (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-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-[3-[(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]prop-2-ynoxymethylamino]-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 1137.29 g/mol, XLogP of 2.22, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-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 167175279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).