(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

C17H25Cl2N3O6 — CID 54751361

IUPAC(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@@H]2C[C@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C17H25Cl2N3O6/c1-6(20)13(25)21-7(2)14(26)22-12-9-4-8(23)5-10(24)11(9)15(27)28-17(12,3)16(18)19/h6-9,12,16,23-24H,4-5,20H2,1-3H3,(H,21,25)(H,22,26)/t6-,7-,8-,9+,12+,17-/m0/s1
InChIKeyKHGMZWVYYCQZEC-AVMQSFCVSA-N
MW438.31 g/mol
LogP0.03
Rot. Bonds5

About (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide (PubChem CID 54751361) has the molecular formula C17H25Cl2N3O6 and a molecular weight of 438.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide
PubChem CID54751361
Molecular FormulaC17H25Cl2N3O6
Molecular Weight438.31 g/mol
Exact Mass437.11
IUPAC Name(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@@H]2C[C@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C17H25Cl2N3O6/c1-6(20)13(25)21-7(2)14(26)22-12-9-4-8(23)5-10(24)11(9)15(27)28-17(12,3)16(18)19/h6-9,12,16,23-24H,4-5,20H2,1-3H3,(H,21,25)(H,22,26)/t6-,7-,8-,9+,12+,17-/m0/s1
InChIKeyKHGMZWVYYCQZEC-AVMQSFCVSA-N
XLogP0.03
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide (CID 54751361) is (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@@H]2C[C@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide?
The InChIKey is KHGMZWVYYCQZEC-AVMQSFCVSA-N. The full InChI is InChI=1S/C17H25Cl2N3O6/c1-6(20)13(25)21-7(2)14(26)22-12-9-4-8(23)5-10(24)11(9)15(27)28-17(12,3)16(18)19/h6-9,12,16,23-24H,4-5,20H2,1-3H3,(H,21,25)(H,22,26)/t6-,7-,8-,9+,12+,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide?
(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide has a molecular weight of 438.31 g/mol, XLogP of 0.03, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide is sourced from PubChem (CID 54751361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).