(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C63H71ClFN9O7S — CID 162472077

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc(-c4csc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)n4)c4ccccc34)cc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C63H71ClFN9O7S/c1-5-55(76)72-26-28-73(29-27-72)60-49-36-50(64)57(47-35-42(75)34-41-16-9-10-17-43(41)47)58(65)48(49)37-54(69-60)67-24-23-56(77)71(4)30-31-80-32-33-81-53-22-21-45(44-18-11-12-19-46(44)53)51-38-82-62(68-51)52-20-13-25-74(52)63(79)59(40-14-7-6-8-15-40)70-61(78)39(2)66-3/h5,9-12,16-19,21-22,34-40,52,59,66,75H,1,6-8,13-15,20,23-33H2,2-4H3,(H,67,69)(H,70,78)/t39-,52-,59-/m0/s1
InChIKeyZRGOSTFFOWYWLR-HRTXFCIKSA-N
MW1152.83 g/mol
LogP10.36
Rot. Bonds21

About (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 162472077) has the molecular formula C63H71ClFN9O7S and a molecular weight of 1152.83 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID162472077
Molecular FormulaC63H71ClFN9O7S
Molecular Weight1152.83 g/mol
Exact Mass1151.49
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc(-c4csc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)n4)c4ccccc34)cc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C63H71ClFN9O7S/c1-5-55(76)72-26-28-73(29-27-72)60-49-36-50(64)57(47-35-42(75)34-41-16-9-10-17-43(41)47)58(65)48(49)37-54(69-60)67-24-23-56(77)71(4)30-31-80-32-33-81-53-22-21-45(44-18-11-12-19-46(44)53)51-38-82-62(68-51)52-20-13-25-74(52)63(79)59(40-14-7-6-8-15-40)70-61(78)39(2)66-3/h5,9-12,16-19,21-22,34-40,52,59,66,75H,1,6-8,13-15,20,23-33H2,2-4H3,(H,67,69)(H,70,78)/t39-,52-,59-/m0/s1
InChIKeyZRGOSTFFOWYWLR-HRTXFCIKSA-N
XLogP10.36
TPSA181.80 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.83
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 162472077) is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc(-c4csc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)n4)c4ccccc34)cc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is ZRGOSTFFOWYWLR-HRTXFCIKSA-N. The full InChI is InChI=1S/C63H71ClFN9O7S/c1-5-55(76)72-26-28-73(29-27-72)60-49-36-50(64)57(47-35-42(75)34-41-16-9-10-17-43(41)47)58(65)48(49)37-54(69-60)67-24-23-56(77)71(4)30-31-80-32-33-81-53-22-21-45(44-18-11-12-19-46(44)53)51-38-82-62(68-51)52-20-13-25-74(52)63(79)59(40-14-7-6-8-15-40)70-61(78)39(2)66-3/h5,9-12,16-19,21-22,34-40,52,59,66,75H,1,6-8,13-15,20,23-33H2,2-4H3,(H,67,69)(H,70,78)/t39-,52-,59-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1152.83 g/mol, XLogP of 10.36, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-1-(4-prop-2-enoylpiperazin-1-yl)isoquinolin-3-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 162472077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).