tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate

C49H76N8O14 — CID 155585978

IUPACtert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)NCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C(C)CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C49H76N8O14/c1-37-33-44(59)57(55-45(37)38-7-9-41(10-8-38)53-47(61)56-35-39-13-15-50-34-40(39)36-56)17-6-14-51-43(58)12-11-42(54-48(62)71-49(2,3)4)46(60)52-16-18-64-21-22-66-25-26-68-29-30-70-32-31-69-28-27-67-24-23-65-20-19-63-5/h7-10,13,15,34,37,42H,6,11-12,14,16-33,35-36H2,1-5H3,(H,51,58)(H,52,60)(H,53,61)(H,54,62)/t37?,42-/m0/s1
InChIKeyLGWSZMMQFWAAHV-AKGPCBEQSA-N
MW1001.19 g/mol
LogP3.26
Rot. Bonds35

About tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 155585978) has the molecular formula C49H76N8O14 and a molecular weight of 1001.19 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID155585978
Molecular FormulaC49H76N8O14
Molecular Weight1001.19 g/mol
Exact Mass1000.55
IUPAC Nametert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)NCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C(C)CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C49H76N8O14/c1-37-33-44(59)57(55-45(37)38-7-9-41(10-8-38)53-47(61)56-35-39-13-15-50-34-40(39)36-56)17-6-14-51-43(58)12-11-42(54-48(62)71-49(2,3)4)46(60)52-16-18-64-21-22-66-25-26-68-29-30-70-32-31-69-28-27-67-24-23-65-20-19-63-5/h7-10,13,15,34,37,42H,6,11-12,14,16-33,35-36H2,1-5H3,(H,51,58)(H,52,60)(H,53,61)(H,54,62)/t37?,42-/m0/s1
InChIKeyLGWSZMMQFWAAHV-AKGPCBEQSA-N
XLogP3.26
TPSA248.27 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.19
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate (CID 155585978) is tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate is COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)NCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C(C)CC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is LGWSZMMQFWAAHV-AKGPCBEQSA-N. The full InChI is InChI=1S/C49H76N8O14/c1-37-33-44(59)57(55-45(37)38-7-9-41(10-8-38)53-47(61)56-35-39-13-15-50-34-40(39)36-56)17-6-14-51-43(58)12-11-42(54-48(62)71-49(2,3)4)46(60)52-16-18-64-21-22-66-25-26-68-29-30-70-32-31-69-28-27-67-24-23-65-20-19-63-5/h7-10,13,15,34,37,42H,6,11-12,14,16-33,35-36H2,1-5H3,(H,51,58)(H,52,60)(H,53,61)(H,54,62)/t37?,42-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 1001.19 g/mol, XLogP of 3.26, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[3-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]propylamino]-1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 155585978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).