benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane

C67H71Cl2F2N11O13S2 — CID 158479703

IUPACbenzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane
SMILESC.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.CN[C@@H](CNC(=O)OCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.O=C(NCc1cccc(F)c1Cl)Oc1ccc([N+](=O)[O-])cc1.S.S
InChIInChI=1S/C30H29ClFN5O5.C22H24N4O4.C14H10ClFN2O4.CH4.2H2S/c1-37(28(38)34-16-23-12-7-13-25(32)27(23)31)24(17-35-29(39)41-18-20-8-3-2-4-9-20)19-42-30(40)36-26-14-21-10-5-6-11-22(21)15-33-26;1-23-19(13-25-21(27)29-14-16-7-3-2-4-8-16)15-30-22(28)26-20-11-17-9-5-6-10-18(17)12-24-20;15-13-9(2-1-3-12(13)16)8-17-14(19)22-11-6-4-10(5-7-11)18(20)21;;;/h2-15,24H,16-19H2,1H3,(H,34,38)(H,35,39)(H,33,36,40);2-12,19,23H,13-15H2,1H3,(H,25,27)(H,24,26,28);1-7H,8H2,(H,17,19);1H4;2*1H2/t24-;19-;;;;/m00..../s1
InChIKeyHHJJBAQEKIOOEW-YOSFISJISA-N
MW1411.40 g/mol
LogP13.55
Rot. Bonds22

About benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane

benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane (PubChem CID 158479703) has the molecular formula C67H71Cl2F2N11O13S2 and a molecular weight of 1411.40 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane
PubChem CID158479703
Molecular FormulaC67H71Cl2F2N11O13S2
Molecular Weight1411.40 g/mol
Exact Mass1409.40
IUPAC Namebenzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane
SMILESC.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.CN[C@@H](CNC(=O)OCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.O=C(NCc1cccc(F)c1Cl)Oc1ccc([N+](=O)[O-])cc1.S.S
InChIInChI=1S/C30H29ClFN5O5.C22H24N4O4.C14H10ClFN2O4.CH4.2H2S/c1-37(28(38)34-16-23-12-7-13-25(32)27(23)31)24(17-35-29(39)41-18-20-8-3-2-4-9-20)19-42-30(40)36-26-14-21-10-5-6-11-22(21)15-33-26;1-23-19(13-25-21(27)29-14-16-7-3-2-4-8-16)15-30-22(28)26-20-11-17-9-5-6-10-18(17)12-24-20;15-13-9(2-1-3-12(13)16)8-17-14(19)22-11-6-4-10(5-7-11)18(20)21;;;/h2-15,24H,16-19H2,1H3,(H,34,38)(H,35,39)(H,33,36,40);2-12,19,23H,13-15H2,1H3,(H,25,27)(H,24,26,28);1-7H,8H2,(H,17,19);1H4;2*1H2/t24-;19-;;;;/m00..../s1
InChIKeyHHJJBAQEKIOOEW-YOSFISJISA-N
XLogP13.55
TPSA304.94 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.40
LogP ≤ 513.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane with MolForge

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Related Compounds

[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91544812
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[4-(3,3-dimethylbutanoyl)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 67890413

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane?
The IUPAC name of benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane (CID 158479703) is benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane.
What is the SMILES notation for benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane?
The canonical SMILES for benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane is C.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.CN[C@@H](CNC(=O)OCc1ccccc1)COC(=O)Nc1cc2ccccc2cn1.O=C(NCc1cccc(F)c1Cl)Oc1ccc([N+](=O)[O-])cc1.S.S.
What is the InChIKey of benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane?
The InChIKey is HHJJBAQEKIOOEW-YOSFISJISA-N. The full InChI is InChI=1S/C30H29ClFN5O5.C22H24N4O4.C14H10ClFN2O4.CH4.2H2S/c1-37(28(38)34-16-23-12-7-13-25(32)27(23)31)24(17-35-29(39)41-18-20-8-3-2-4-9-20)19-42-30(40)36-26-14-21-10-5-6-11-22(21)15-33-26;1-23-19(13-25-21(27)29-14-16-7-3-2-4-8-16)15-30-22(28)26-20-11-17-9-5-6-10-18(17)12-24-20;15-13-9(2-1-3-12(13)16)8-17-14(19)22-11-6-4-10(5-7-11)18(20)21;;;/h2-15,24H,16-19H2,1H3,(H,34,38)(H,35,39)(H,33,36,40);2-12,19,23H,13-15H2,1H3,(H,25,27)(H,24,26,28);1-7H,8H2,(H,17,19);1H4;2*1H2/t24-;19-;;;;/m00..../s1.
What are the key properties of benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane?
benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane has a molecular weight of 1411.40 g/mol, XLogP of 13.55, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxy)propyl]carbamate;methane;[(2S)-2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl] N-isoquinolin-3-ylcarbamate;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;sulfane is sourced from PubChem (CID 158479703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).