N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide

C47H53N9O12S — CID 170284028

About N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide

N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide (PubChem CID 170284028) has the molecular formula C47H53N9O12S and a molecular weight of 968.06 g/mol. Its IUPAC name is N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
• PubChem CID: 170284028
• Molecular Formula: C47H53N9O12S
• Molecular Weight: 968.06 g/mol
• Exact Mass: 967.35
• IUPAC Name: N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
• SMILES: CSc1ncc(C#CCCCC(=O)NC(C(=O)NCC(=O)NCC(=O)NCOCC(=O)N(CCc2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@H]4O)C(C)C)C(C)C)cn1
• InChI: InChI=1S/C47H53N9O12S/c1-25(2)41(54-37(57)10-8-6-7-9-27-16-50-47(69-5)51-17-27)44(62)49-19-38(58)48-18-39(59)52-23-65-22-40(60)55(26(3)4)12-11-28-29-14-35-36(68-24-67-35)15-33(29)53-42-31(28)20-56-34(42)13-30-32(45(56)63)21-66-46(64)43(30)61/h13-17,25-26,41,43,61H,6,8,10-12,18-24H2,1-5H3,(H,48,58)(H,49,62)(H,52,59)(H,54,57)/t41?,43-/m0/s1
• InChIKey: OZUPEZMNWKYBKI-FMMKXHLHSA-N
• XLogP: 1.22
• TPSA: 271.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.06
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?

The IUPAC name of N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide (CID 170284028) is N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide.

What is the SMILES notation for N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?

The canonical SMILES for N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide is CSc1ncc(C#CCCCC(=O)NC(C(=O)NCC(=O)NCC(=O)NCOCC(=O)N(CCc2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@H]4O)C(C)C)C(C)C)cn1.

What is the InChIKey of N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?

The InChIKey is OZUPEZMNWKYBKI-FMMKXHLHSA-N. The full InChI is InChI=1S/C47H53N9O12S/c1-25(2)41(54-37(57)10-8-6-7-9-27-16-50-47(69-5)51-17-27)44(62)49-19-38(58)48-18-39(59)52-23-65-22-40(60)55(26(3)4)12-11-28-29-14-35-36(68-24-67-35)15-33(29)53-42-31(28)20-56-34(42)13-30-32(45(56)63)21-66-46(64)43(30)61/h13-17,25-26,41,43,61H,6,8,10-12,18-24H2,1-5H3,(H,48,58)(H,49,62)(H,52,59)(H,54,57)/t41?,43-/m0/s1.

What are the key properties of N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?

N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide has a molecular weight of 968.06 g/mol, XLogP of 1.22, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[2-[[2-[2-[(5S)-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-propan-2-ylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide is sourced from PubChem (CID 170284028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).