(2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid

C18H23N5O6 — CID 46233081

IUPAC(2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C18H23N5O6/c19-11(6-14(20)24)17(27)23-8-10-4-2-1-3-9(10)5-13(23)16(26)22-12(18(28)29)7-15(21)25/h1-4,11-13H,5-8,19H2,(H2,20,24)(H2,21,25)(H,22,26)(H,28,29)/t11-,12-,13-/m0/s1
InChIKeyLRWAETQVFZPOQA-AVGNSLFASA-N
MW405.41 g/mol
LogP-2.41
Rot. Bonds8

About (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 46233081) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID46233081
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name(2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C18H23N5O6/c19-11(6-14(20)24)17(27)23-8-10-4-2-1-3-9(10)5-13(23)16(26)22-12(18(28)29)7-15(21)25/h1-4,11-13H,5-8,19H2,(H2,20,24)(H2,21,25)(H,22,26)(H,28,29)/t11-,12-,13-/m0/s1
InChIKeyLRWAETQVFZPOQA-AVGNSLFASA-N
XLogP-2.41
TPSA198.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-2.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid (CID 46233081) is (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is LRWAETQVFZPOQA-AVGNSLFASA-N. The full InChI is InChI=1S/C18H23N5O6/c19-11(6-14(20)24)17(27)23-8-10-4-2-1-3-9(10)5-13(23)16(26)22-12(18(28)29)7-15(21)25/h1-4,11-13H,5-8,19H2,(H2,20,24)(H2,21,25)(H,22,26)(H,28,29)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 405.41 g/mol, XLogP of -2.41, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(3S)-2-[(2S)-2,4-diamino-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46233081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).