(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid

C31H40N6O8S2 — CID 158401846

IUPAC(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C31H40N6O8S2/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-29(27)43)11-26(41)37(21)13-25-34-20(15-47-25)28(42)35-19(14-46)30(44)45/h11,15-16,18-19,46H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)(H,36,43)(H,44,45)/t16-,18+,19-/m0/s1
InChIKeyNZLZRXFMTJETEL-UHOSZYNNSA-N
MW688.83 g/mol
LogP1.28
Rot. Bonds18

About (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 158401846) has the molecular formula C31H40N6O8S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID158401846
Molecular FormulaC31H40N6O8S2
Molecular Weight688.83 g/mol
Exact Mass688.23
IUPAC Name(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C31H40N6O8S2/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-29(27)43)11-26(41)37(21)13-25-34-20(15-47-25)28(42)35-19(14-46)30(44)45/h11,15-16,18-19,46H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)(H,36,43)(H,44,45)/t16-,18+,19-/m0/s1
InChIKeyNZLZRXFMTJETEL-UHOSZYNNSA-N
XLogP1.28
TPSA219.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic 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-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazole-4-carbonyl)-L-cysteine
CID 138857339
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-[[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-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-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 148512559
dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate
CID 158198586
(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane
CID 158401845
2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 158198587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid (CID 158401846) is (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid is CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O.
What is the InChIKey of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NZLZRXFMTJETEL-UHOSZYNNSA-N. The full InChI is InChI=1S/C31H40N6O8S2/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-29(27)43)11-26(41)37(21)13-25-34-20(15-47-25)28(42)35-19(14-46)30(44)45/h11,15-16,18-19,46H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)(H,36,43)(H,44,45)/t16-,18+,19-/m0/s1.
What are the key properties of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 688.83 g/mol, XLogP of 1.28, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 158401846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).