[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane

C59H72Cl2F4N10O10S2 — CID 157450229

IUPAC[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)CN)COC(=O)Nc1cc2cc(F)ccc2cn1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.S.S
InChIInChI=1S/C32H38ClF2N5O6.C27H30ClF2N5O4.2H2S/c1-32(2,3)46-30(43)38-18-27(41)36-14-6-8-24(40(4)28(42)13-11-20-7-5-9-25(35)29(20)33)19-45-31(44)39-26-16-22-15-23(34)12-10-21(22)17-37-26;1-35(25(37)10-8-17-4-2-6-22(30)26(17)28)21(5-3-11-32-24(36)14-31)16-39-27(38)34-23-13-19-12-20(29)9-7-18(19)15-33-23;;/h5,7,9-10,12,15-17,24H,6,8,11,13-14,18-19H2,1-4H3,(H,36,41)(H,38,43)(H,37,39,44);2,4,6-7,9,12-13,15,21H,3,5,8,10-11,14,16,31H2,1H3,(H,32,36)(H,33,34,38);2*1H2/t24-;21-;;/m00../s1
InChIKeyBSSDXMVHKDYSGN-QTHHVULUSA-N
MW1292.32 g/mol
LogP9.85
Rot. Bonds25

About [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane

[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane (PubChem CID 157450229) has the molecular formula C59H72Cl2F4N10O10S2 and a molecular weight of 1292.32 g/mol. Its IUPAC name is [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane.

Molecular Properties

Compound Name[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane
PubChem CID157450229
Molecular FormulaC59H72Cl2F4N10O10S2
Molecular Weight1292.32 g/mol
Exact Mass1290.42
IUPAC Name[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane
SMILESCN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)CN)COC(=O)Nc1cc2cc(F)ccc2cn1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.S.S
InChIInChI=1S/C32H38ClF2N5O6.C27H30ClF2N5O4.2H2S/c1-32(2,3)46-30(43)38-18-27(41)36-14-6-8-24(40(4)28(42)13-11-20-7-5-9-25(35)29(20)33)19-45-31(44)39-26-16-22-15-23(34)12-10-21(22)17-37-26;1-35(25(37)10-8-17-4-2-6-22(30)26(17)28)21(5-3-11-32-24(36)14-31)16-39-27(38)34-23-13-19-12-20(29)9-7-18(19)15-33-23;;/h5,7,9-10,12,15-17,24H,6,8,11,13-14,18-19H2,1-4H3,(H,36,41)(H,38,43)(H,37,39,44);2,4,6-7,9,12-13,15,21H,3,5,8,10-11,14,16,31H2,1H3,(H,32,36)(H,33,34,38);2*1H2/t24-;21-;;/m00../s1
InChIKeyBSSDXMVHKDYSGN-QTHHVULUSA-N
XLogP9.85
TPSA265.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001292.32
LogP ≤ 59.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane with MolForge

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Related Compounds

tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate
CID 158712495
[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 159951468
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 161411236
[5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate
CID 162165246
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
(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-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66621928
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane?
The IUPAC name of [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane (CID 157450229) is [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane.
What is the SMILES notation for [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane?
The canonical SMILES for [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)CN)COC(=O)Nc1cc2cc(F)ccc2cn1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.S.S.
What is the InChIKey of [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane?
The InChIKey is BSSDXMVHKDYSGN-QTHHVULUSA-N. The full InChI is InChI=1S/C32H38ClF2N5O6.C27H30ClF2N5O4.2H2S/c1-32(2,3)46-30(43)38-18-27(41)36-14-6-8-24(40(4)28(42)13-11-20-7-5-9-25(35)29(20)33)19-45-31(44)39-26-16-22-15-23(34)12-10-21(22)17-37-26;1-35(25(37)10-8-17-4-2-6-22(30)26(17)28)21(5-3-11-32-24(36)14-31)16-39-27(38)34-23-13-19-12-20(29)9-7-18(19)15-33-23;;/h5,7,9-10,12,15-17,24H,6,8,11,13-14,18-19H2,1-4H3,(H,36,41)(H,38,43)(H,37,39,44);2,4,6-7,9,12-13,15,21H,3,5,8,10-11,14,16,31H2,1H3,(H,32,36)(H,33,34,38);2*1H2/t24-;21-;;/m00../s1.
What are the key properties of [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane?
[(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane has a molecular weight of 1292.32 g/mol, XLogP of 9.85, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(2-aminoacetyl)amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate;tert-butyl N-[2-[[(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]amino]-2-oxoethyl]carbamate;sulfane is sourced from PubChem (CID 157450229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).