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

C52H66N12O12S — CID 167175268

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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 167175268) has the molecular formula C52H66N12O12S and a molecular weight of 1083.24 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]propylamino]-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-(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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 167175268
• Molecular Formula: C52H66N12O12S
• Molecular Weight: 1083.24 g/mol
• Exact Mass: 1082.46
• 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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C)OCO3
• InChI: InChI=1S/C52H66N12O12S/c1-7-52(71)36-21-40-46-34(26-64(40)49(69)35(36)28-74-50(52)70)32(33-20-41-42(76-29-75-41)22-38(33)57-46)14-13-17-53-44(66)25-54-47(67)37(15-10-12-18-62(4)5)58-48(68)45(30(2)3)59-43(65)16-9-8-11-19-63-27-39(60-61-63)31-23-55-51(56-24-31)77(6,72)73/h20-24,27,30,37,45,71H,7-19,25-26,28-29H2,1-6H3,(H,53,66)(H,54,67)(H,58,68)(H,59,65)/t37-,45-,52-/m0/s1
• InChIKey: YABROCFAFWFLNZ-YKSPSDDXSA-N
• XLogP: 2.04
• TPSA: 310.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.24
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]propylamino]-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-(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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 167175268) 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]propylamino]-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-(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]propylamino]-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-(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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is YABROCFAFWFLNZ-YKSPSDDXSA-N. The full InChI is InChI=1S/C52H66N12O12S/c1-7-52(71)36-21-40-46-34(26-64(40)49(69)35(36)28-74-50(52)70)32(33-20-41-42(76-29-75-41)22-38(33)57-46)14-13-17-53-44(66)25-54-47(67)37(15-10-12-18-62(4)5)58-48(68)45(30(2)3)59-43(65)16-9-8-11-19-63-27-39(60-61-63)31-23-55-51(56-24-31)77(6,72)73/h20-24,27,30,37,45,71H,7-19,25-26,28-29H2,1-6H3,(H,53,66)(H,54,67)(H,58,68)(H,59,65)/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]propylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-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]propylamino]-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 1083.24 g/mol, XLogP of 2.04, 25 rotatable bonds, 5 hydrogen bond donors, and 20 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]propylamino]-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 167175268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).