methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate

C55H74N10O16 — CID 170117978

About methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate

methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate (PubChem CID 170117978) has the molecular formula C55H74N10O16 and a molecular weight of 1131.25 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate
• PubChem CID: 170117978
• Molecular Formula: C55H74N10O16
• Molecular Weight: 1131.25 g/mol
• Exact Mass: 1130.53
• IUPAC Name: methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate
• SMILES: CCc1c2c(nc3ccc(OC(C(=O)OC)c4ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C55H74N10O16/c1-6-37-38-29-36(14-15-42(38)61-47-39(37)31-65-44(47)30-41-40(51(65)69)32-80-53(71)55(41,73)7-2)81-48(52(70)74-5)34-10-12-35(13-11-34)60-49(67)43(9-8-17-58-54(56)72)62-50(68)46(33(3)4)63-45(66)16-19-75-21-23-77-25-27-79-28-26-78-24-22-76-20-18-59-64-57/h10-15,29-30,33,43,46,48,54,58,72-73H,6-9,16-28,31-32,56H2,1-5H3,(H,60,67)(H,62,68)(H,63,66)/t43-,46-,48?,54?,55-/m0/s1
• InChIKey: SSZZCYYCUKKFPX-LHQJBMJCSA-N
• XLogP: 2.89
• TPSA: 357.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.25
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate?

The IUPAC name of methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate (CID 170117978) is methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate.

What is the SMILES notation for methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate?

The canonical SMILES for methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate is CCc1c2c(nc3ccc(OC(C(=O)OC)c4ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate?

The InChIKey is SSZZCYYCUKKFPX-LHQJBMJCSA-N. The full InChI is InChI=1S/C55H74N10O16/c1-6-37-38-29-36(14-15-42(38)61-47-39(37)31-65-44(47)30-41-40(51(65)69)32-80-53(71)55(41,73)7-2)81-48(52(70)74-5)34-10-12-35(13-11-34)60-49(67)43(9-8-17-58-54(56)72)62-50(68)46(33(3)4)63-45(66)16-19-75-21-23-77-25-27-79-28-26-78-24-22-76-20-18-59-64-57/h10-15,29-30,33,43,46,48,54,58,72-73H,6-9,16-28,31-32,56H2,1-5H3,(H,60,67)(H,62,68)(H,63,66)/t43-,46-,48?,54?,55-/m0/s1.

What are the key properties of methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate?

methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate has a molecular weight of 1131.25 g/mol, XLogP of 2.89, 35 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[[(19S)-10,19-diethyl-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]oxy]acetate is sourced from PubChem (CID 170117978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).