(2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C57H75N13O12S — CID 167175041

About (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

(2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 167175041) has the molecular formula C57H75N13O12S and a molecular weight of 1166.37 g/mol. Its IUPAC name is (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 167175041
• Molecular Formula: C57H75N13O12S
• Molecular Weight: 1166.37 g/mol
• Exact Mass: 1165.54
• IUPAC Name: (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CCCN(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)CCCCCn1cc(-c2cnc(SC)nc2)nn1)C(C)C
• InChI: InChI=1S/C57H75N13O12S/c1-8-18-68(21-17-36-37-22-45-46(82-33-81-45)24-42(37)62-51-38(36)28-70-44(51)23-40-39(54(70)76)30-80-55(77)57(40,78)9-2)49(73)31-79-32-61-48(72)27-58-52(74)41(15-12-14-19-67(5)6)63-53(75)50(34(3)4)64-47(71)16-11-10-13-20-69-29-43(65-66-69)35-25-59-56(83-7)60-26-35/h22-26,29,34,41,50,78H,8-21,27-28,30-33H2,1-7H3,(H,58,74)(H,61,72)(H,63,75)(H,64,71)/t41-,50-,57-/m0/s1
• InChIKey: YICCMECKZPKYCE-CVQBPNGESA-N
• XLogP: 3.18
• TPSA: 305.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.37
LogP ≤ 5	3.18
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 167175041) is (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CCCN(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)CCCCCn1cc(-c2cnc(SC)nc2)nn1)C(C)C.

What is the InChIKey of (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is YICCMECKZPKYCE-CVQBPNGESA-N. The full InChI is InChI=1S/C57H75N13O12S/c1-8-18-68(21-17-36-37-22-45-46(82-33-81-45)24-42(37)62-51-38(36)28-70-44(51)23-40-39(54(70)76)30-80-55(77)57(40,78)9-2)49(73)31-79-32-61-48(72)27-58-52(74)41(15-12-14-19-67(5)6)63-53(75)50(34(3)4)64-47(71)16-11-10-13-20-69-29-43(65-66-69)35-25-59-56(83-7)60-26-35/h22-26,29,34,41,50,78H,8-21,27-28,30-33H2,1-7H3,(H,58,74)(H,61,72)(H,63,75)(H,64,71)/t41-,50-,57-/m0/s1.

What are the key properties of (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

(2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide has a molecular weight of 1166.37 g/mol, XLogP of 3.18, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(dimethylamino)-N-[2-[[2-[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-propylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 167175041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).