[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate

C73H86N8O15S2 — CID 87427801

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate (PubChem CID 87427801) has the molecular formula C73H86N8O15S2 and a molecular weight of 1379.67 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate
• PubChem CID: 87427801
• Molecular Formula: C73H86N8O15S2
• Molecular Weight: 1379.67 g/mol
• Exact Mass: 1378.57
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate
• SMILES: CC[C@@]1(OC(=O)CNC(=O)C(CSC2CCC2SCC(NC(C)(C)C)C(=O)NCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(=O)CCC(C)(C)OCCC(C)(C)C(=O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C73H86N8O15S2/c1-12-72(47-30-53-60-43(28-41-18-14-16-20-49(41)77-60)34-80(53)65(88)45(47)36-92-67(72)90)95-58(83)32-74-63(86)51(76-57(82)24-25-71(10,11)94-27-26-70(8,9)62(85)40(3)4)38-97-55-22-23-56(55)98-39-52(79-69(5,6)7)64(87)75-33-59(84)96-73(13-2)48-31-54-61-44(29-42-19-15-17-21-50(42)78-61)35-81(54)66(89)46(48)37-93-68(73)91/h14-21,28-31,40,51-52,55-56,79H,12-13,22-27,32-39H2,1-11H3,(H,74,86)(H,75,87)(H,76,82)/t51?,52?,55?,56?,72-,73-/m0/s1
• InChIKey: NCWOYEGRUGXXNK-HQLMKRRXSA-N
• XLogP: 7.96
• TPSA: 300.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.67
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate (CID 87427801) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate is CC[C@@]1(OC(=O)CNC(=O)C(CSC2CCC2SCC(NC(C)(C)C)C(=O)NCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(=O)CCC(C)(C)OCCC(C)(C)C(=O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate?

The InChIKey is NCWOYEGRUGXXNK-HQLMKRRXSA-N. The full InChI is InChI=1S/C73H86N8O15S2/c1-12-72(47-30-53-60-43(28-41-18-14-16-20-49(41)77-60)34-80(53)65(88)45(47)36-92-67(72)90)95-58(83)32-74-63(86)51(76-57(82)24-25-71(10,11)94-27-26-70(8,9)62(85)40(3)4)38-97-55-22-23-56(55)98-39-52(79-69(5,6)7)64(87)75-33-59(84)96-73(13-2)48-31-54-61-44(29-42-19-15-17-21-50(42)78-61)35-81(54)66(89)46(48)37-93-68(73)91/h14-21,28-31,40,51-52,55-56,79H,12-13,22-27,32-39H2,1-11H3,(H,74,86)(H,75,87)(H,76,82)/t51?,52?,55?,56?,72-,73-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate has a molecular weight of 1379.67 g/mol, XLogP of 7.96, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[3-[2-[2-(tert-butylamino)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-3-oxopropyl]sulfanylcyclobutyl]sulfanyl-2-[[4-methyl-4-(3,3,5-trimethyl-4-oxohexoxy)pentanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 87427801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).