(2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide

C64H89N13O16S — CID 167175125

About (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide

(2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide (PubChem CID 167175125) has the molecular formula C64H89N13O16S and a molecular weight of 1328.56 g/mol. Its IUPAC name is (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide
• PubChem CID: 167175125
• Molecular Formula: C64H89N13O16S
• Molecular Weight: 1328.56 g/mol
• Exact Mass: 1327.63
• IUPAC Name: (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide
• SMILES: CCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)COCNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)COCC(C)(CC)COCC(C)(CC)Cn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C
• InChI: InChI=1S/C64H89N13O16S/c1-12-62(7,33-76-29-48(72-73-76)40-25-66-61(67-26-40)94(11,86)87)34-90-36-63(8,13-2)35-88-31-53(79)71-55(39(5)6)58(82)70-46(18-16-17-20-74(9)10)57(81)65-27-52(78)68-37-89-32-54(80)75(15-4)21-19-41-42-22-50-51(93-38-92-50)24-47(42)69-56-43(41)28-77-49(56)23-45-44(59(77)83)30-91-60(84)64(45,85)14-3/h22-26,29,39,46,55,85H,12-21,27-28,30-38H2,1-11H3,(H,65,81)(H,68,78)(H,70,82)(H,71,79)/t46-,55-,62?,63?,64-/m0/s1
• InChIKey: WPSQOBQPMGDESK-DGMWNCBWSA-N
• XLogP: 2.78
• TPSA: 358.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.56
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide (CID 167175125) is (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide is CCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)COCNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)COCC(C)(CC)COCC(C)(CC)Cn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C.

What is the InChIKey of (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide?

The InChIKey is WPSQOBQPMGDESK-DGMWNCBWSA-N. The full InChI is InChI=1S/C64H89N13O16S/c1-12-62(7,33-76-29-48(72-73-76)40-25-66-61(67-26-40)94(11,86)87)34-90-36-63(8,13-2)35-88-31-53(79)71-55(39(5)6)58(82)70-46(18-16-17-20-74(9)10)57(81)65-27-52(78)68-37-89-32-54(80)75(15-4)21-19-41-42-22-50-51(93-38-92-50)24-47(42)69-56-43(41)28-77-49(56)23-45-44(59(77)83)30-91-60(84)64(45,85)14-3/h22-26,29,39,46,55,85H,12-21,27-28,30-38H2,1-11H3,(H,65,81)(H,68,78)(H,70,82)(H,71,79)/t46-,55-,62?,63?,64-/m0/s1.

What are the key properties of (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide?

(2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide has a molecular weight of 1328.56 g/mol, XLogP of 2.78, 35 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(dimethylamino)-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-[[2-[2-methyl-2-[[2-methyl-2-[[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]methyl]butoxy]methyl]butoxy]acetyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 167175125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).