[3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate

C41H46N4O12 — CID 159964065

About [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate

[3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate (PubChem CID 159964065) has the molecular formula C41H46N4O12 and a molecular weight of 786.83 g/mol. Its IUPAC name is [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate.

Molecular Properties

• Compound Name: [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate
• PubChem CID: 159964065
• Molecular Formula: C41H46N4O12
• Molecular Weight: 786.83 g/mol
• Exact Mass: 786.31
• IUPAC Name: [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate
• SMILES: CCCCc1c2c(nc3ccc(CC(=O)OCc4ccc(OC5OC[C@@H](O)[C@H](O)[C@H]5O)c(NC(=O)CCN)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C41H46N4O12/c1-3-5-6-23-24-13-21(7-9-28(24)44-35-25(23)17-45-30(35)16-27-26(38(45)51)19-56-40(52)41(27,53)4-2)15-34(48)54-18-22-8-10-32(29(14-22)43-33(47)11-12-42)57-39-37(50)36(49)31(46)20-55-39/h7-10,13-14,16,31,36-37,39,46,49-50,53H,3-6,11-12,15,17-20,42H2,1-2H3,(H,43,47)/t31-,36+,37-,39?,41+/m1/s1
• InChIKey: LDTXWLFMKZUZRN-KCTVEWBHSA-N
• XLogP: 1.81
• TPSA: 241.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.83
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate?

The IUPAC name of [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate (CID 159964065) is [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate.

What is the SMILES notation for [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate?

The canonical SMILES for [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate is CCCCc1c2c(nc3ccc(CC(=O)OCc4ccc(OC5OC[C@@H](O)[C@H](O)[C@H]5O)c(NC(=O)CCN)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate?

The InChIKey is LDTXWLFMKZUZRN-KCTVEWBHSA-N. The full InChI is InChI=1S/C41H46N4O12/c1-3-5-6-23-24-13-21(7-9-28(24)44-35-25(23)17-45-30(35)16-27-26(38(45)51)19-56-40(52)41(27,53)4-2)15-34(48)54-18-22-8-10-32(29(14-22)43-33(47)11-12-42)57-39-37(50)36(49)31(46)20-55-39/h7-10,13-14,16,31,36-37,39,46,49-50,53H,3-6,11-12,15,17-20,42H2,1-2H3,(H,43,47)/t31-,36+,37-,39?,41+/m1/s1.

What are the key properties of [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate?

[3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate has a molecular weight of 786.83 g/mol, XLogP of 1.81, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-aminopropanoylamino)-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2-[(19S)-10-butyl-19-ethyl-19-hydroxy-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-7-yl]acetate is sourced from PubChem (CID 159964065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).