(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride

C57H85Cl4N15O12S3 — CID 159986864

IUPAC(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride
SMILESC[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.C[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.NCCCC[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O.[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C21H31ClN6O4S.C20H27Cl2N3O4S.C16H21ClN6O4S.3H2/c1-13(7-5-6-10-25-20(29)32-21(2,3)4)28-33(30,31)14-8-9-15-16(11-14)18(27-19(23)24)26-12-17(15)22;1-13(7-5-6-10-23-19(26)29-20(2,3)4)25-30(27,28)14-8-9-15-16(11-14)18(22)24-12-17(15)21;17-12-8-21-14(22-16(19)20)11-7-9(4-5-10(11)12)28(26,27)23-13(15(24)25)3-1-2-6-18;;;/h8-9,11-13,28H,5-7,10H2,1-4H3,(H,25,29)(H4,23,24,26,27);8-9,11-13,25H,5-7,10H2,1-4H3,(H,23,26);4-5,7-8,13,23H,1-3,6,18H2,(H,24,25)(H4,19,20,21,22);3*1H/t3*13-;;;/m110.../s1/i;;;3*1+1
InChIKeyOGLHVIGTMUSECD-YCIBEDKFSA-N
MW1413.43 g/mol
LogP9.45
Rot. Bonds26

About (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride

(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride (PubChem CID 159986864) has the molecular formula C57H85Cl4N15O12S3 and a molecular weight of 1413.43 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride
PubChem CID159986864
Molecular FormulaC57H85Cl4N15O12S3
Molecular Weight1413.43 g/mol
Exact Mass1410.46
IUPAC Name(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride
SMILESC[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.C[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.NCCCC[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O.[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C21H31ClN6O4S.C20H27Cl2N3O4S.C16H21ClN6O4S.3H2/c1-13(7-5-6-10-25-20(29)32-21(2,3)4)28-33(30,31)14-8-9-15-16(11-14)18(27-19(23)24)26-12-17(15)22;1-13(7-5-6-10-23-19(26)29-20(2,3)4)25-30(27,28)14-8-9-15-16(11-14)18(22)24-12-17(15)21;17-12-8-21-14(22-16(19)20)11-7-9(4-5-10(11)12)28(26,27)23-13(15(24)25)3-1-2-6-18;;;/h8-9,11-13,28H,5-7,10H2,1-4H3,(H,25,29)(H4,23,24,26,27);8-9,11-13,25H,5-7,10H2,1-4H3,(H,23,26);4-5,7-8,13,23H,1-3,6,18H2,(H,24,25)(H4,19,20,21,22);3*1H/t3*13-;;;/m110.../s1/i;;;3*1+1
InChIKeyOGLHVIGTMUSECD-YCIBEDKFSA-N
XLogP9.45
TPSA445.96 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001413.43
LogP ≤ 59.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride with MolForge

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Related Compounds

(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
CID 57257304
butyl 2-[(1-chloro-4-methylisoquinolin-7-yl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 142075274
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
CID 16657953
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 18698207
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
CID 54332135
(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
CID 59106441
(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
CID 126806676

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride?
The IUPAC name of (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride (CID 159986864) is (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride.
What is the SMILES notation for (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride?
The canonical SMILES for (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride is C[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.C[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.NCCCC[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O.[H][2H].[H][2H].[H][2H].
What is the InChIKey of (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride?
The InChIKey is OGLHVIGTMUSECD-YCIBEDKFSA-N. The full InChI is InChI=1S/C21H31ClN6O4S.C20H27Cl2N3O4S.C16H21ClN6O4S.3H2/c1-13(7-5-6-10-25-20(29)32-21(2,3)4)28-33(30,31)14-8-9-15-16(11-14)18(27-19(23)24)26-12-17(15)22;1-13(7-5-6-10-23-19(26)29-20(2,3)4)25-30(27,28)14-8-9-15-16(11-14)18(22)24-12-17(15)21;17-12-8-21-14(22-16(19)20)11-7-9(4-5-10(11)12)28(26,27)23-13(15(24)25)3-1-2-6-18;;;/h8-9,11-13,28H,5-7,10H2,1-4H3,(H,25,29)(H4,23,24,26,27);8-9,11-13,25H,5-7,10H2,1-4H3,(H,23,26);4-5,7-8,13,23H,1-3,6,18H2,(H,24,25)(H4,19,20,21,22);3*1H/t3*13-;;;/m110.../s1/i;;;3*1+1.
What are the key properties of (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride?
(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride has a molecular weight of 1413.43 g/mol, XLogP of 9.45, 26 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride is sourced from PubChem (CID 159986864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).