N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide

C50H65FN10O10S — CID 171408009

About N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide

N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 171408009) has the molecular formula C50H65FN10O10S and a molecular weight of 1017.19 g/mol. Its IUPAC name is N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide
• PubChem CID: 171408009
• Molecular Formula: C50H65FN10O10S
• Molecular Weight: 1017.19 g/mol
• Exact Mass: 1016.46
• IUPAC Name: N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)c1cnc(=S)[nH]c1)C(C)C
• InChI: InChI=1S/C50H65FN10O10S/c1-5-50(69)35-20-39-43-33(25-61(39)47(67)34(35)26-71-48(50)68)31(32-19-29(4)36(51)21-38(32)58-43)13-9-12-18-70-27-57-41(63)24-54-45(65)37(14-8-10-16-52)59-46(66)42(28(2)3)60-40(62)15-7-6-11-17-53-44(64)30-22-55-49(72)56-23-30/h19-23,28,37,42,69H,5-18,24-27,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,63)(H,59,66)(H,60,62)(H,55,56,72)/t37-,42-,50+/m0/s1
• InChIKey: KDTUCNODFSDSGL-SQDGKIBRSA-N
• XLogP: 3.25
• TPSA: 290.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.19
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 171408009) is N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)c1cnc(=S)[nH]c1)C(C)C.

What is the InChIKey of N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide?

The InChIKey is KDTUCNODFSDSGL-SQDGKIBRSA-N. The full InChI is InChI=1S/C50H65FN10O10S/c1-5-50(69)35-20-39-43-33(25-61(39)47(67)34(35)26-71-48(50)68)31(32-19-29(4)36(51)21-38(32)58-43)13-9-12-18-70-27-57-41(63)24-54-45(65)37(14-8-10-16-52)59-46(66)42(28(2)3)60-40(62)15-7-6-11-17-53-44(64)30-22-55-49(72)56-23-30/h19-23,28,37,42,69H,5-18,24-27,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,63)(H,59,66)(H,60,62)(H,55,56,72)/t37-,42-,50+/m0/s1.

What are the key properties of N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide?

N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 1017.19 g/mol, XLogP of 3.25, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(2S)-1-[[(2S)-6-amino-1-[[2-[4-[(19R)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 171408009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).