2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C39H53N7O7S2 — CID 163062627

IUPAC2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O
InChIInChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)
InChIKeyKPISWKUSQUAIIS-UHFFFAOYSA-N
MW796.03 g/mol
LogP5.41
Rot. Bonds24

About 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163062627) has the molecular formula C39H53N7O7S2 and a molecular weight of 796.03 g/mol. Its IUPAC name is 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID163062627
Molecular FormulaC39H53N7O7S2
Molecular Weight796.03 g/mol
Exact Mass795.34
IUPAC Name2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O
InChIInChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)
InChIKeyKPISWKUSQUAIIS-UHFFFAOYSA-N
XLogP5.41
TPSA215.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

precolibactin B
CID 121232601
precolibactin C
CID 121232610
precolibactin A
CID 121232613
Precolibactin-712-SNAC
CID 121232604
(S)-2-((4'-(3-aminobutyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid
CID 138857333
2-[2-[[[2-[6-[(4S)-4-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 138983584
2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452544
2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 137452545
tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
CID 137452547
2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452548
2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452549
2-[2-[[[4-methyl-4-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452607

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 163062627) is 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O.
What is the InChIKey of 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KPISWKUSQUAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53).
What are the key properties of 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 796.03 g/mol, XLogP of 5.41, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-[[4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163062627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).