S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate

C40H59N7O7S2 — CID 121232604

IUPACS-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)SCCNC(C)=O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C40H59N7O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-33(50)44-29(23-32(41)49)37(52)43-26(2)16-17-31-36-28(40(18-19-40)46-38(36)53)22-35(51)47(31)24-34-45-30(25-56-34)39(54)55-21-20-42-27(3)48/h22,25-26,29H,4-21,23-24H2,1-3H3,(H2,41,49)(H,42,48)(H,43,52)(H,44,50)(H,46,53)/t26-,29+/m0/s1
InChIKeyVFCUZWSEOXJILH-LITSAYRRSA-N
MW814.09 g/mol
LogP4.59
Rot. Bonds26

About S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate

S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate (PubChem CID 121232604) has the molecular formula C40H59N7O7S2 and a molecular weight of 814.09 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate
PubChem CID121232604
Molecular FormulaC40H59N7O7S2
Molecular Weight814.09 g/mol
Exact Mass813.39
IUPAC NameS-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)SCCNC(C)=O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C40H59N7O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-33(50)44-29(23-32(41)49)37(52)43-26(2)16-17-31-36-28(40(18-19-40)46-38(36)53)22-35(51)47(31)24-34-45-30(25-56-34)39(54)55-21-20-42-27(3)48/h22,25-26,29H,4-21,23-24H2,1-3H3,(H2,41,49)(H,42,48)(H,43,52)(H,44,50)(H,46,53)/t26-,29+/m0/s1
InChIKeyVFCUZWSEOXJILH-LITSAYRRSA-N
XLogP4.59
TPSA211.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.09
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate with MolForge

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Related Compounds

precolibactin B
CID 121232601
precolibactin C
CID 121232610
precolibactin A
CID 121232613
(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-[3-[ethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium
CID 59197772
2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium
CID 59197803
2-[4-methyl-3-[[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium
CID 59197826
N-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]cyclohexa-1,3-dien-1-yl]-4-oxoazetidine-2-carboxamide
CID 68275079
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
2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 137452661
2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide
CID 138705897
2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 138705934

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate?
The IUPAC name of S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate (CID 121232604) is S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)SCCNC(C)=O)cs1)C1(CC1)NC2=O.
What is the InChIKey of S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate?
The InChIKey is VFCUZWSEOXJILH-LITSAYRRSA-N. The full InChI is InChI=1S/C40H59N7O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-33(50)44-29(23-32(41)49)37(52)43-26(2)16-17-31-36-28(40(18-19-40)46-38(36)53)22-35(51)47(31)24-34-45-30(25-56-34)39(54)55-21-20-42-27(3)48/h22,25-26,29H,4-21,23-24H2,1-3H3,(H2,41,49)(H,42,48)(H,43,52)(H,44,50)(H,46,53)/t26-,29+/m0/s1.
What are the key properties of S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate?
S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate has a molecular weight of 814.09 g/mol, XLogP of 4.59, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-[[4-[(3S)-3-[[(2R)-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-thiazole-4-carbothioate is sourced from PubChem (CID 121232604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).