(2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C52H66N12O11S — CID 171407993

About (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

(2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 171407993) has the molecular formula C52H66N12O11S and a molecular weight of 1067.24 g/mol. Its IUPAC name is (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 171407993
• Molecular Formula: C52H66N12O11S
• Molecular Weight: 1067.24 g/mol
• Exact Mass: 1066.47
• IUPAC Name: (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCOCNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(=S)[nH]c2)nn1)C(C)C)OCO3
• InChI: InChI=1S/C52H66N12O11S/c1-6-52(71)36-20-40-46-34(25-64(40)49(69)35(36)27-73-50(52)70)32(33-19-41-42(75-29-74-41)21-38(33)57-46)13-12-18-72-28-56-44(66)24-53-47(67)37(14-9-11-16-62(4)5)58-48(68)45(30(2)3)59-43(65)15-8-7-10-17-63-26-39(60-61-63)31-22-54-51(76)55-23-31/h19-23,26,30,37,45,71H,6-18,24-25,27-29H2,1-5H3,(H,53,67)(H,56,66)(H,58,68)(H,59,65)(H,54,55,76)/t37-,45-,52-/m0/s1
• InChIKey: JXJJAHJDFMSNRE-YKSPSDDXSA-N
• XLogP: 3.28
• TPSA: 288.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.24
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 171407993) is (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCOCNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(=S)[nH]c2)nn1)C(C)C)OCO3.

What is the InChIKey of (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is JXJJAHJDFMSNRE-YKSPSDDXSA-N. The full InChI is InChI=1S/C52H66N12O11S/c1-6-52(71)36-20-40-46-34(25-64(40)49(69)35(36)27-73-50(52)70)32(33-19-41-42(75-29-74-41)21-38(33)57-46)13-12-18-72-28-56-44(66)24-53-47(67)37(14-9-11-16-62(4)5)58-48(68)45(30(2)3)59-43(65)15-8-7-10-17-63-26-39(60-61-63)31-22-54-51(76)55-23-31/h19-23,26,30,37,45,71H,6-18,24-25,27-29H2,1-5H3,(H,53,67)(H,56,66)(H,58,68)(H,59,65)(H,54,55,76)/t37-,45-,52-/m0/s1.

What are the key properties of (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

(2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide has a molecular weight of 1067.24 g/mol, XLogP of 3.28, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(dimethylamino)-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]propoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 171407993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).