(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid

C15H23N3O7 — CID 90168515

IUPAC(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid
SMILESCN1C[C@@H](N[C@@H](CCC(=O)O)C(=O)C(=O)[C@@H](N)CCC(=O)O)CC1=O
InChIInChI=1S/C15H23N3O7/c1-18-7-8(6-11(18)19)17-10(3-5-13(22)23)15(25)14(24)9(16)2-4-12(20)21/h8-10,17H,2-7,16H2,1H3,(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1
InChIKeyBJMGYDQBGSYWPU-GUBZILKMSA-N
MW357.36 g/mol
LogP-1.63
Rot. Bonds11

About (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid

(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid (PubChem CID 90168515) has the molecular formula C15H23N3O7 and a molecular weight of 357.36 g/mol. Its IUPAC name is (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid.

Molecular Properties

Compound Name(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid
PubChem CID90168515
Molecular FormulaC15H23N3O7
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Name(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid
SMILESCN1C[C@@H](N[C@@H](CCC(=O)O)C(=O)C(=O)[C@@H](N)CCC(=O)O)CC1=O
InChIInChI=1S/C15H23N3O7/c1-18-7-8(6-11(18)19)17-10(3-5-13(22)23)15(25)14(24)9(16)2-4-12(20)21/h8-10,17H,2-7,16H2,1H3,(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1
InChIKeyBJMGYDQBGSYWPU-GUBZILKMSA-N
XLogP-1.63
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
1-methyl-4-(1-sulfanylethylamino)pyrrolidin-2-one
CID 146921004
2-amino-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)pentanamide
CID 119758230
2-ethyl-N-(1-methyl-5-oxopyrrolidin-3-yl)butanamide
CID 60616692
(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 90168311
3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)butanamide
CID 110736478
3-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)propanamide
CID 130585425
N-(1-methyl-5-oxopyrrolidin-3-yl)-3-sulfanylpropanamide
CID 126983919
2-[(1-methyl-6-oxopiperidin-3-yl)amino]pentanoic acid
CID 83042057
3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 43354792
(4S)-4-(ethylamino)-1-methylpyrrolidin-2-one
CID 171515243
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
CID 64655943

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid?
The IUPAC name of (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid (CID 90168515) is (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid.
What is the SMILES notation for (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid?
The canonical SMILES for (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid is CN1C[C@@H](N[C@@H](CCC(=O)O)C(=O)C(=O)[C@@H](N)CCC(=O)O)CC1=O.
What is the InChIKey of (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid?
The InChIKey is BJMGYDQBGSYWPU-GUBZILKMSA-N. The full InChI is InChI=1S/C15H23N3O7/c1-18-7-8(6-11(18)19)17-10(3-5-13(22)23)15(25)14(24)9(16)2-4-12(20)21/h8-10,17H,2-7,16H2,1H3,(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1.
What are the key properties of (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid?
(4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid has a molecular weight of 357.36 g/mol, XLogP of -1.63, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-amino-7-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-5,6-dioxodecanedioic acid is sourced from PubChem (CID 90168515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).