2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid

C54H68N8O21 — CID 58497618

About 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid

2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid (PubChem CID 58497618) has the molecular formula C54H68N8O21 and a molecular weight of 1165.17 g/mol. Its IUPAC name is 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid
• PubChem CID: 58497618
• Molecular Formula: C54H68N8O21
• Molecular Weight: 1165.17 g/mol
• Exact Mass: 1164.45
• IUPAC Name: 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CC(O)C(C(O)CC(=O)NCC(=O)O)(C(O)CC(=O)NCC(=O)O)C(O)CC(=O)NCC(=O)O
• InChI: InChI=1S/C54H68N8O21/c1-3-30-31-16-29(82-52(80)61-14-10-28(11-15-61)60-12-6-5-7-13-60)8-9-35(31)59-49-32(30)26-62-36(49)17-34-33(50(62)78)27-81-51(79)53(34,4-2)83-48(77)25-58-44(70)21-40(66)54(37(63)18-41(67)55-22-45(71)72,38(64)19-42(68)56-23-46(73)74)39(65)20-43(69)57-24-47(75)76/h8-9,16-17,28,37-40,63-66H,3-7,10-15,18-27H2,1-2H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,71,72)(H,73,74)(H,75,76)/t37?,38?,39?,40?,53-,54?/m0/s1
• InChIKey: NDUJLLRLDKKHDE-BNJJREIASA-N
• XLogP: -1.65
• TPSA: 429.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.17
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid?

The IUPAC name of 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid (CID 58497618) is 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid?

The canonical SMILES for 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CC(O)C(C(O)CC(=O)NCC(=O)O)(C(O)CC(=O)NCC(=O)O)C(O)CC(=O)NCC(=O)O.

What is the InChIKey of 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid?

The InChIKey is NDUJLLRLDKKHDE-BNJJREIASA-N. The full InChI is InChI=1S/C54H68N8O21/c1-3-30-31-16-29(82-52(80)61-14-10-28(11-15-61)60-12-6-5-7-13-60)8-9-35(31)59-49-32(30)26-62-36(49)17-34-33(50(62)78)27-81-51(79)53(34,4-2)83-48(77)25-58-44(70)21-40(66)54(37(63)18-41(67)55-22-45(71)72,38(64)19-42(68)56-23-46(73)74)39(65)20-43(69)57-24-47(75)76/h8-9,16-17,28,37-40,63-66H,3-7,10-15,18-27H2,1-2H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,71,72)(H,73,74)(H,75,76)/t37?,38?,39?,40?,53-,54?/m0/s1.

What are the key properties of 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid?

2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid has a molecular weight of 1165.17 g/mol, XLogP of -1.65, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,4-bis[3-(carboxymethylamino)-1-hydroxy-3-oxopropyl]-7-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-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-19-yl]oxy]-2-oxoethyl]amino]-3,5-dihydroxy-7-oxoheptanoyl]amino]acetic acid is sourced from PubChem (CID 58497618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).