methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 170077187) has the molecular formula C65H92BrN11O15 and a molecular weight of 1347.42 g/mol. Its IUPAC name is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

Compound Name	methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
PubChem CID	170077187
Molecular Formula	C65H92BrN11O15
Molecular Weight	1347.42 g/mol
Exact Mass	1345.60
IUPAC Name	methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
SMILES	COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1)C(=O)OC
InChI	InChI=1S/C65H92BrN11O15/c1-44-21-25-53(66)73-63(44)74-64(85)62-49-36-47(49)40-76(62)59(83)41-77-52-24-22-46(35-50(52)61(75-77)45(2)78)48-37-69-54(70-38-48)39-71-58(82)43-92-34-32-90-30-28-68-57(81)42-91-33-31-89-29-27-67-55(79)26-23-51(65(86)88-4)72-56(80)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-60(84)87-3/h21-22,24-25,35,37-38,47,49,51,62H,5-20,23,26-34,36,39-43H2,1-4H3,(H,67,79)(H,68,81)(H,71,82)(H,72,80)(H,73,74,85)/t47-,49-,51+,62+/m1/s1
InChIKey	BJKNLDSMYJRYNP-IREJBXPBSA-N
XLogP	6.42
TPSA	328.89 Å²
H-Bond Donors	5
H-Bond Acceptors	20
Rotatable Bonds	46
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.42
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 170077187) is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1)C(=O)OC.

What is the InChIKey of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is BJKNLDSMYJRYNP-IREJBXPBSA-N. The full InChI is InChI=1S/C65H92BrN11O15/c1-44-21-25-53(66)73-63(44)74-64(85)62-49-36-47(49)40-76(62)59(83)41-77-52-24-22-46(35-50(52)61(75-77)45(2)78)48-37-69-54(70-38-48)39-71-58(82)43-92-34-32-90-30-28-68-57(81)42-91-33-31-89-29-27-67-55(79)26-23-51(65(86)88-4)72-56(80)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-60(84)87-3/h21-22,24-25,35,37-38,47,49,51,62H,5-20,23,26-34,36,39-43H2,1-4H3,(H,67,79)(H,68,81)(H,71,82)(H,72,80)(H,73,74,85)/t47-,49-,51+,62+/m1/s1.

What are the key properties of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

Where does this data come from?

All data for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 170077187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).