3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium — IUPAC name, SMILES, InChIKey & properties

Name: 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium

3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium (PubChem CID 175748952) has the molecular formula C71H90N15O11S+ and a molecular weight of 1361.66 g/mol. Its IUPAC name is 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium.

Molecular Properties

Compound Name	3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium
PubChem CID	175748952
Molecular Formula	C71H90N15O11S+
Molecular Weight	1361.66 g/mol
Exact Mass	1360.67
IUPAC Name	3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium
SMILES	Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(CCC[N+](C)(CC(=O)O)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)(C5)C4)c2C)c(C(=O)O)n1
InChI	InChI=1S/C71H89N15O11S/c1-43(2)59(79-55(87)25-31-97-32-29-84-56(88)23-24-57(84)89)64(93)76-52(15-10-27-73-66(72)96)63(92)75-47-19-17-46(18-20-47)34-86(7,35-58(90)91)30-12-26-70-37-68(5)36-69(6,38-70)40-71(39-68,41-70)42-85-45(4)50(33-74-85)49-21-22-54(78-60(49)65(94)95)83-28-11-13-48-44(3)61(81-82-62(48)83)80-67-77-51-14-8-9-16-53(51)98-67/h8-9,14,16-24,33,43,52,59H,10-13,15,25-32,34-42H2,1-7H3,(H8-,72,73,75,76,77,79,80,81,87,90,91,92,93,94,95,96)/p+1/t52-,59-,68-,69+,70?,71?,86?/m0/s1
InChIKey	URLHXXSKCGAZDQ-FXJJFKIRSA-O
XLogP	8.71
TPSA	348.28 Å²
H-Bond Donors	8
H-Bond Acceptors	18
Rotatable Bonds	31
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.66
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium?

The IUPAC name of 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium (CID 175748952) is 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium.

What is the SMILES notation for 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium?

The canonical SMILES for 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(CCC[N+](C)(CC(=O)O)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)(C5)C4)c2C)c(C(=O)O)n1.

What is the InChIKey of 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium?

The InChIKey is URLHXXSKCGAZDQ-FXJJFKIRSA-O. The full InChI is InChI=1S/C71H89N15O11S/c1-43(2)59(79-55(87)25-31-97-32-29-84-56(88)23-24-57(84)89)64(93)76-52(15-10-27-73-66(72)96)63(92)75-47-19-17-46(18-20-47)34-86(7,35-58(90)91)30-12-26-70-37-68(5)36-69(6,38-70)40-71(39-68,41-70)42-85-45(4)50(33-74-85)49-21-22-54(78-60(49)65(94)95)83-28-11-13-48-44(3)61(81-82-62(48)83)80-67-77-51-14-8-9-16-53(51)98-67/h8-9,14,16-24,33,43,52,59H,10-13,15,25-32,34-42H2,1-7H3,(H8-,72,73,75,76,77,79,80,81,87,90,91,92,93,94,95,96)/p+1/t52-,59-,68-,69+,70?,71?,86?/m0/s1.

What are the key properties of 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium?

Where does this data come from?

All data for 3-[(5R,7S)-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]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium is sourced from PubChem (CID 175748952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).