(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C23H36N4O4S2 — CID 10625093

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIInChI=1S/C23H36N4O4S2/c1-14(2)20(25-11-17(24)13-32)22(29)27-12-16-7-5-4-6-15(16)10-19(27)21(28)26-18(23(30)31)8-9-33-3/h4-7,14,17-20,25,32H,8-13,24H2,1-3H3,(H,26,28)(H,30,31)/t17-,18+,19+,20+/m1/s1
InChIKeyHQQOMOWVWPBVRR-FYQPLNBISA-N
MW496.70 g/mol
LogP1.13
Rot. Bonds12

About (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10625093) has the molecular formula C23H36N4O4S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10625093
Molecular FormulaC23H36N4O4S2
Molecular Weight496.70 g/mol
Exact Mass496.22
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIInChI=1S/C23H36N4O4S2/c1-14(2)20(25-11-17(24)13-32)22(29)27-12-16-7-5-4-6-15(16)10-19(27)21(28)26-18(23(30)31)8-9-33-3/h4-7,14,17-20,25,32H,8-13,24H2,1-3H3,(H,26,28)(H,30,31)/t17-,18+,19+,20+/m1/s1
InChIKeyHQQOMOWVWPBVRR-FYQPLNBISA-N
XLogP1.13
TPSA124.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10625093) is (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HQQOMOWVWPBVRR-FYQPLNBISA-N. The full InChI is InChI=1S/C23H36N4O4S2/c1-14(2)20(25-11-17(24)13-32)22(29)27-12-16-7-5-4-6-15(16)10-19(27)21(28)26-18(23(30)31)8-9-33-3/h4-7,14,17-20,25,32H,8-13,24H2,1-3H3,(H,26,28)(H,30,31)/t17-,18+,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 496.70 g/mol, XLogP of 1.13, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10625093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).