2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium

2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium (PubChem CID 175748969) has the molecular formula C70H90N15O11S+ and a molecular weight of 1349.65 g/mol. Its IUPAC name is 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name	2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium
PubChem CID	175748969
Molecular Formula	C70H90N15O11S+
Molecular Weight	1349.65 g/mol
Exact Mass	1348.67
IUPAC Name	2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium
SMILES	Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCC[N+](C)(CCO)Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1
InChI	InChI=1S/C70H89N15O11S/c1-43(2)58(78-55(87)24-31-95-32-27-83-56(88)22-23-57(83)89)63(91)75-52(14-10-25-72-65(71)94)62(90)74-47-18-16-46(17-19-47)35-85(7,28-30-86)29-33-96-70-39-67(5)36-68(6,40-70)38-69(37-67,41-70)42-84-45(4)50(34-73-84)49-20-21-54(77-59(49)64(92)93)82-26-11-12-48-44(3)60(80-81-61(48)82)79-66-76-51-13-8-9-15-53(51)97-66/h8-9,13,15-23,34,43,52,58,86H,10-12,14,24-33,35-42H2,1-7H3,(H7-,71,72,74,75,76,78,79,80,87,90,91,92,93,94)/p+1/t52-,58-,67-,68+,69?,70?,85?/m0/s1
InChIKey	SWRHTJAGGKNZEQ-WSFZUOGRSA-O
XLogP	7.61
TPSA	340.44 Å²
H-Bond Donors	8
H-Bond Acceptors	19
Rotatable Bonds	31
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.65
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium?

The IUPAC name of 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium (CID 175748969) is 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium.

What is the SMILES notation for 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium?

The canonical SMILES for 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCC[N+](C)(CCO)Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1.

What is the InChIKey of 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium?

The InChIKey is SWRHTJAGGKNZEQ-WSFZUOGRSA-O. The full InChI is InChI=1S/C70H89N15O11S/c1-43(2)58(78-55(87)24-31-95-32-27-83-56(88)22-23-57(83)89)63(91)75-52(14-10-25-72-65(71)94)62(90)74-47-18-16-46(17-19-47)35-85(7,28-30-86)29-33-96-70-39-67(5)36-68(6,40-70)38-69(37-67,41-70)42-84-45(4)50(34-73-84)49-20-21-54(77-59(49)64(92)93)82-26-11-12-48-44(3)60(80-81-61(48)82)79-66-76-51-13-8-9-15-53(51)97-66/h8-9,13,15-23,34,43,52,58,86H,10-12,14,24-33,35-42H2,1-7H3,(H7-,71,72,74,75,76,78,79,80,87,90,91,92,93,94)/p+1/t52-,58-,67-,68+,69?,70?,85?/m0/s1.

What are the key properties of 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium?

Where does this data come from?

All data for 2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 175748969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).