(4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid

C20H32N4O6 — CID 90168481

IUPAC(4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid
SMILESCC[C@H](C)C(N)C(=O)C(=O)[C@H](CCC(=O)O)N[C@H]1CC(=O)N(N2CCC[C@H]2C=O)C1
InChIInChI=1S/C20H32N4O6/c1-3-12(2)18(21)20(30)19(29)15(6-7-17(27)28)22-13-9-16(26)24(10-13)23-8-4-5-14(23)11-25/h11-15,18,22H,3-10,21H2,1-2H3,(H,27,28)/t12-,13-,14-,15-,18?/m0/s1
InChIKeyKGCCUVJMWZLBAU-PJFRXGFKSA-N
MW424.50 g/mol
LogP-0.50
Rot. Bonds12

About (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid

(4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid (PubChem CID 90168481) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid.

Molecular Properties

Compound Name(4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid
PubChem CID90168481
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name(4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid
SMILESCC[C@H](C)C(N)C(=O)C(=O)[C@H](CCC(=O)O)N[C@H]1CC(=O)N(N2CCC[C@H]2C=O)C1
InChIInChI=1S/C20H32N4O6/c1-3-12(2)18(21)20(30)19(29)15(6-7-17(27)28)22-13-9-16(26)24(10-13)23-8-4-5-14(23)11-25/h11-15,18,22H,3-10,21H2,1-2H3,(H,27,28)/t12-,13-,14-,15-,18?/m0/s1
InChIKeyKGCCUVJMWZLBAU-PJFRXGFKSA-N
XLogP-0.50
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid
CID 90168515
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
2-amino-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)pentanamide
CID 119758230
(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89355903
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18502695
(4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid
CID 118885405
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
(4S)-5-amino-4-(cyclooctylamino)-5-oxopentanoic acid
CID 67336025

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid?
The IUPAC name of (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid (CID 90168481) is (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid.
What is the SMILES notation for (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid?
The canonical SMILES for (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid is CC[C@H](C)C(N)C(=O)C(=O)[C@H](CCC(=O)O)N[C@H]1CC(=O)N(N2CCC[C@H]2C=O)C1.
What is the InChIKey of (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid?
The InChIKey is KGCCUVJMWZLBAU-PJFRXGFKSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-3-12(2)18(21)20(30)19(29)15(6-7-17(27)28)22-13-9-16(26)24(10-13)23-8-4-5-14(23)11-25/h11-15,18,22H,3-10,21H2,1-2H3,(H,27,28)/t12-,13-,14-,15-,18?/m0/s1.
What are the key properties of (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid?
(4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid has a molecular weight of 424.50 g/mol, XLogP of -0.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-7-amino-4-[[(3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopyrrolidin-3-yl]amino]-8-methyl-5,6-dioxodecanoic acid is sourced from PubChem (CID 90168481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).