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

C20H24Cl2N6O4 — CID 58280324

IUPACmethyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](O)C1
InChIInChI=1S/C20H24Cl2N6O4/c1-23-27-20(28-6-4-12(29)10-28)25-9-15(19(31)32-2)26-18(30)16-14(21)7-11-8-24-5-3-13(11)17(16)22/h7,12,15,24,29H,3-6,8-10H2,2H3,(H,25,27)(H,26,30)/t12-,15-/m0/s1
InChIKeyVFBNUPSHMVVVPQ-WFASDCNBSA-N
MW483.36 g/mol
LogP0.76
Rot. Bonds5

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

methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate (PubChem CID 58280324) has the molecular formula C20H24Cl2N6O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate
PubChem CID58280324
Molecular FormulaC20H24Cl2N6O4
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Namemethyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](O)C1
InChIInChI=1S/C20H24Cl2N6O4/c1-23-27-20(28-6-4-12(29)10-28)25-9-15(19(31)32-2)26-18(30)16-14(21)7-11-8-24-5-3-13(11)17(16)22/h7,12,15,24,29H,3-6,8-10H2,2H3,(H,25,27)(H,26,30)/t12-,15-/m0/s1
InChIKeyVFBNUPSHMVVVPQ-WFASDCNBSA-N
XLogP0.76
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
CID 42597412
methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxobutanoate
CID 58080760
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
(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[amino(pyrrolidin-1-yl)methylidene]amino]propanoic acid
CID 68204890
(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
CID 87723877
[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate
CID 88571874
7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 88873232
[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
CID 88910528
[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate
CID 89057500
[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate
CID 89080404
methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate
CID 89976915
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 89993019

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate?
The IUPAC name of methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate (CID 58280324) is methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCNC2)C(=O)OC)N1CC[C@H](O)C1.
What is the InChIKey of methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate?
The InChIKey is VFBNUPSHMVVVPQ-WFASDCNBSA-N. The full InChI is InChI=1S/C20H24Cl2N6O4/c1-23-27-20(28-6-4-12(29)10-28)25-9-15(19(31)32-2)26-18(30)16-14(21)7-11-8-24-5-3-13(11)17(16)22/h7,12,15,24,29H,3-6,8-10H2,2H3,(H,25,27)(H,26,30)/t12-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate?
methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate has a molecular weight of 483.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate is sourced from PubChem (CID 58280324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).