methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate

C22H26Cl2N6O5 — CID 59640775

IUPACmethyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](OC(C)=O)C1
InChIInChI=1S/C22H26Cl2N6O5/c1-12(31)35-14-5-7-30(11-14)22(29-25-2)27-10-17(21(33)34-3)28-20(32)18-16(23)8-13-9-26-6-4-15(13)19(18)24/h8,14,17,26H,4-7,9-11H2,1,3H3,(H,27,29)(H,28,32)/t14-,17-/m0/s1
InChIKeyPKEHXNJQGDIJGK-YOEHRIQHSA-N
MW525.39 g/mol
LogP1.33
Rot. Bonds6

About methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate

methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate (PubChem CID 59640775) has the molecular formula C22H26Cl2N6O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate
PubChem CID59640775
Molecular FormulaC22H26Cl2N6O5
Molecular Weight525.39 g/mol
Exact Mass524.13
IUPAC Namemethyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](OC(C)=O)C1
InChIInChI=1S/C22H26Cl2N6O5/c1-12(31)35-14-5-7-30(11-14)22(29-25-2)27-10-17(21(33)34-3)28-20(32)18-16(23)8-13-9-26-6-4-15(13)19(18)24/h8,14,17,26H,4-7,9-11H2,1,3H3,(H,27,29)(H,28,32)/t14-,17-/m0/s1
InChIKeyPKEHXNJQGDIJGK-YOEHRIQHSA-N
XLogP1.33
TPSA125.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate (CID 59640775) is methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate?
The InChIKey is PKEHXNJQGDIJGK-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H26Cl2N6O5/c1-12(31)35-14-5-7-30(11-14)22(29-25-2)27-10-17(21(33)34-3)28-20(32)18-16(23)8-13-9-26-6-4-15(13)19(18)24/h8,14,17,26H,4-7,9-11H2,1,3H3,(H,27,29)(H,28,32)/t14-,17-/m0/s1.
What are the key properties of methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate?
methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate has a molecular weight of 525.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate is sourced from PubChem (CID 59640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).