2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid

C29H33N7O8S2 — CID 22711160

IUPAC2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
SMILESCOC(=O)/N=C(/N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NCC(=O)O)C3)ccc2c1
InChIInChI=1S/C29H33N7O8S2/c1-16-9-22-23(13-31-16)45-27(33-22)28(40)36-8-7-35(15-20(36)12-24(37)32-14-25(38)39)46(42,43)21-6-5-17-10-19(4-3-18(17)11-21)26(30)34-29(41)44-2/h3-6,10-11,16,20,31H,7-9,12-15H2,1-2H3,(H,32,37)(H,38,39)(H2,30,34,41)
InChIKeyHRXVDIHLRUFMSV-UHFFFAOYSA-N
MW671.76 g/mol
LogP0.91
Rot. Bonds8

About 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid

2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid (PubChem CID 22711160) has the molecular formula C29H33N7O8S2 and a molecular weight of 671.76 g/mol. Its IUPAC name is 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
PubChem CID22711160
Molecular FormulaC29H33N7O8S2
Molecular Weight671.76 g/mol
Exact Mass671.18
IUPAC Name2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
SMILESCOC(=O)/N=C(/N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NCC(=O)O)C3)ccc2c1
InChIInChI=1S/C29H33N7O8S2/c1-16-9-22-23(13-31-16)45-27(33-22)28(40)36-8-7-35(15-20(36)12-24(37)32-14-25(38)39)46(42,43)21-6-5-17-10-19(4-3-18(17)11-21)26(30)34-29(41)44-2/h3-6,10-11,16,20,31H,7-9,12-15H2,1-2H3,(H,32,37)(H,38,39)(H2,30,34,41)
InChIKeyHRXVDIHLRUFMSV-UHFFFAOYSA-N
XLogP0.91
TPSA213.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.76
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate
CID 22710982
ethyl 2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetate
CID 22710747
methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate
CID 22711469
4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 22711384
4-(6-carbamimidoylnaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 22710863
2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 22711083
4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709769
2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-methylacetamide
CID 22711365
4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide;hydrochloride
CID 22710501
5-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 22711443
2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
CID 139897084
2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
CID 22709879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid (CID 22711160) is 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid is COC(=O)/N=C(/N)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NCC(=O)O)C3)ccc2c1.
What is the InChIKey of 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?
The InChIKey is HRXVDIHLRUFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O8S2/c1-16-9-22-23(13-31-16)45-27(33-22)28(40)36-8-7-35(15-20(36)12-24(37)32-14-25(38)39)46(42,43)21-6-5-17-10-19(4-3-18(17)11-21)26(30)34-29(41)44-2/h3-6,10-11,16,20,31H,7-9,12-15H2,1-2H3,(H,32,37)(H,38,39)(H2,30,34,41).
What are the key properties of 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?
2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid has a molecular weight of 671.76 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 22711160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).